material_id stringlengths 4 10 | structure stringlengths 81 16.5k | energy_above_hull float64 -0 9.71 | formation_energy_per_atom float64 -5.15 8.99 | is_stable bool 2
classes | band_gap float64 0 17.9 | is_metal bool 2
classes | efermi float64 -14.02 19.4 ⌀ | bulk_modulus stringlengths 5 85 ⌀ | shear_modulus stringlengths 4 75 ⌀ | homogeneous_poisson float64 -179.36 82.9 ⌀ | description stringlengths 152 69.2k | formula_pretty stringlengths 1 25 | thermal_expansion_300k float64 -0.06 0.02 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1199595 | P1
10.91665963 10.91665963 10.91665963
123.436 123.436 84.1457
Mn 1 0.25000000 0.75000000 0.50000000
Sn 1 0.40689700 0.66797500 0.89334200
Sn 1 0.77463300 0.51355500 0.10665800
Sn 1 0.33202500 0.22536700 0.73892200
Sn 1 0.48644500 0.59310300 0.26107800
H 1 0.04454200 0.79108900 0.86429200
H 1 0.92679600 0.18025000 0.13... | 0.059675 | -0.322334 | false | 0.9195 | false | 0.84195 | null | null | null | Mn(Sn₂Se₅)₂(N(CH₃)₄)₂ crystallizes in the tetragonal I̅4 space group. The structure consists of four N(CH₃)₄ clusters inside a Mn(Sn₂Se₅)₂ framework. In each N(CH₃)₄ cluster, C²⁻ is bonded to one N³⁻ and three H¹⁺ atoms to form corner-sharing CH₃N tetrahedra. The C-N bond length is 1.50 Å. There is one shorter (1.09 Å)... | MnSn4H24C8(Se5N)2 | null |
mp-1201289 | P1
9.08933000 9.29708097 9.29708097
76.1753 60.7365 60.7365
K 1 0.50000000 0.00000000 0.00000000
K 1 0.25000000 0.50000000 0.50000000
Ca 1 0.75000000 0.50000000 0.50000000
Zr 1 0.00000000 0.00000000 0.00000000
H 1 0.75022900 0.84229700 0.63803400
H 1 0.23056000 0.15770300 0.36196600
H 1 0.61173700 0.63803400 0.15770300... | 0.042255 | -1.693438 | false | 3.0775 | false | -1.532792 | null | null | null | K₂CaZrH₁₆(CO₃)₈ crystallizes in the tetragonal I̅4 space group. There are two inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a distorted hexagonal bipyramidal geometry to eight O²⁻ atoms. There are four shorter (2.86 Å) and four longer (2.96 Å) K-O bond lengths. In the second K¹⁺ site, K¹⁺ is bonded in... | K2CaZrH16(CO3)8 | null |
mp-1204843 | P1
12.44140218 12.44140218 12.44140218
95.5749 95.5749 143.678
Rb 1 0.51762600 0.91646400 0.94263000
Rb 1 0.97383300 0.57499600 0.05737000
Rb 1 0.42500400 0.48237400 0.39883700
Rb 1 0.08353600 0.02616700 0.60116300
C 1 0.61127800 0.96038600 0.57004900
C 1 0.39033800 0.04123000 0.42995100
C 1 0.95877000 0.38872200 0.349... | 0.483022 | -1.442104 | false | 0.5519 | false | -1.264952 | null | null | null | RbCNS₂O₅F₃CF₃ crystallizes in the tetragonal I̅4 space group. The structure consists of eight CF₃ clusters inside a RbCNS₂O₅F₃ framework. In each CF₃ cluster, C⁴⁺ is bonded in a trigonal non-coplanar geometry to three F¹⁻ atoms. All C-F bond lengths are 1.35 Å. There are three inequivalent F¹⁻ sites. In the first F¹⁻ s... | RbC2S2NO5F6 | null |
mp-2218118 | P1
6.67151262 6.35238445 6.37460709
74.0982 58.4469 58.3238
Mg 1 0.99303080 0.00000000 -0.00000000
Ag 1 0.74845264 0.50000000 0.50000000
Mo 1 0.24776639 0.50000000 0.50000000
H 1 0.67125401 0.84033324 0.95830456
H 1 0.46989181 0.15966676 0.04169544
H 1 0.34889568 0.95813073 0.15841797
H 1 0.46544437 0.04186927 0.841582... | 0.243057 | -0.543696 | false | 0.1888 | false | 3.671554 | null | null | null | MgMoAgS₄NH₄ crystallizes in the monoclinic C2 space group. The structure consists of two NH₄ clusters inside a MgMoAgS₄ framework. In each NH₄ cluster, N³⁻ is bonded in a tetrahedral geometry to four H¹⁺ atoms. There are two shorter (1.04 Å) and two longer (1.05 Å) N-H bond lengths. There are two inequivalent H¹⁺ sites... | MgAgMoH4S4N | null |
mp-2218200 | P1
6.37645996 6.37645996 6.41701687
106.26 106.42 115.705
Mg 1 0.00826942 0.00826942 0.00000000
Ag 1 0.75091835 0.25091835 0.50000000
H 1 0.38085557 0.53716693 0.05163169
H 1 0.48553424 0.32922289 0.94836831
H 1 0.69763952 0.64527958 0.15410179
H 1 0.49117779 0.54353773 0.84589821
W 1 0.25135207 0.75135207 0.50000000
S... | 0.297135 | -0.49521 | false | 0 | true | 3.824848 | null | null | null | MgWAgS₄NH₄ crystallizes in the monoclinic C2 space group. The structure consists of two NH₄ clusters inside a MgWAgS₄ framework. In each NH₄ cluster, N³⁻ is bonded in a tetrahedral geometry to four H¹⁺ atoms. All N-H bond lengths are 1.04 Å. There are two inequivalent H¹⁺ sites. In the first H¹⁺ site, H¹⁺ is bonded in ... | MgAgH4WS4N | null |
mp-2232061 | P1
5.78783829 5.78783699 10.69855021
105.694 105.694 90
Ba 1 0.06537119 0.56537119 0.13074138
Ba 1 0.43462881 0.93462881 0.86925862
Ba 1 0.86942037 0.36942037 0.73884174
Ba 1 0.63057963 0.13057963 0.26115826
Na 1 -0.00000000 -0.00000000 -0.00000000
Mg 1 0.25000000 0.75000000 0.50000000
Cu 1 0.50000000 0.50000000 -0.000... | 0.247367 | -2.272484 | false | 0.5224 | false | 3.505444 | null | null | null | NaBa₄MgCu(CO₅)₂ crystallizes in the tetragonal I̅4 space group. Na¹⁺ is bonded to four equivalent O²⁻ atoms to form distorted NaO₄ trigonal pyramids that share corners with four equivalent CuO₄ trigonal pyramids. All Na-O bond lengths are 2.30 Å. There are two inequivalent Ba²⁺ sites. In the first Ba²⁺ site, Ba²⁺ is bo... | Ba4NaMgCu(CO5)2 | null |
mp-23151 | P1
7.62803000 7.62803000 7.62803000
110.174 110.174 108.074
Na 1 0.66264300 0.01609800 0.04109600
Na 1 0.97500200 0.62154700 0.95890400
Na 1 0.98390200 0.02499800 0.64654500
Na 1 0.37845300 0.33735700 0.35345500
Be 1 0.75000000 0.25000000 0.50000000
Al 1 0.25000000 0.75000000 0.50000000
Si 1 0.51740000 0.25095900 0.759... | 0 | -3.003306 | true | 4.6344 | false | 0.306859 | null | null | null | Na₄BeAlSi₄O₁₂Cl is Chalcostibite-derived structured and crystallizes in the tetragonal I̅4 space group. Na¹⁺ is bonded in a 5-coordinate geometry to four O²⁻ and one Cl¹⁻ atom. There are a spread of Na-O bond distances ranging from 2.32-2.63 Å. The Na-Cl bond length is 2.73 Å. Be²⁺ is bonded to four equivalent O²⁻ atom... | Na4BeAlSi4ClO12 | null |
mp-698292 | P1
9.23941705 9.23941705 9.23941705
103.724 103.724 121.702
K 1 0.50000000 0.50000000 0.00000000
K 1 0.75000000 0.25000000 0.50000000
Zr 1 0.25000000 0.75000000 0.50000000
Cd 1 0.00000000 0.00000000 0.00000000
H 1 0.39276800 0.22692400 0.65577000
H 1 0.57115400 0.73699800 0.34423000
H 1 0.26300200 0.60723200 0.83415600... | 0.041924 | -1.604098 | false | 2.9491 | false | -1.261545 | null | null | null | K₂ZrCdH₁₆(CO₃)₈ crystallizes in the tetragonal I̅4 space group. There are two inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are four shorter (2.78 Å) and four longer (2.90 Å) K-O bond lengths. In the second K¹⁺ site, K¹⁺ is bonded in a 8-coordinate geo... | K2ZrCdH16(CO3)8 | null |
mp-698410 | P1
9.99998527 9.99998527 9.99998527
122.012 122.012 86.5498
Mn 1 0.25000000 0.75000000 0.50000000
Ge 1 0.48032100 0.58626300 0.24351800
Ge 1 0.34274600 0.23680300 0.75648200
Ge 1 0.76319700 0.51967900 0.10594300
Ge 1 0.41373700 0.65725400 0.89405700
H 1 0.00157300 0.39569200 0.69412600
H 1 0.70156500 0.30744700 0.30587... | 0.058102 | -0.34311 | false | 1.4091 | false | 0.979215 | null | null | null | Mn(Ge₂S₅)₂(N(CH₃)₄)₂ crystallizes in the tetragonal I̅4 space group. The structure consists of four N(CH₃)₄ clusters inside a Mn(Ge₂S₅)₂ framework. In each N(CH₃)₄ cluster, C²⁻ is bonded to one N³⁻ and three H¹⁺ atoms to form corner-sharing CH₃N tetrahedra. The C-N bond length is 1.49 Å. There is one shorter (1.09 Å) a... | MnGe4H24C8(S5N)2 | null |
mp-736330 | P1
9.96855110 9.96855110 9.96855110
122.553 122.553 85.6322
Fe 1 0.75000000 0.25000000 0.50000000
Ge 1 0.97605300 0.73204300 0.88750700
Ge 1 0.84453700 0.08854700 0.11249300
Ge 1 0.91145300 0.02394700 0.75599000
Ge 1 0.26795700 0.15546300 0.24401000
H 1 0.41770500 0.51957800 0.77064400
H 1 0.74893400 0.64706100 0.22935... | 0.084276 | -0.314401 | false | 0.3155 | false | 1.809719 | null | null | null | Fe(Ge₂S₅)₂(N(CH₃)₄)₂ crystallizes in the tetragonal I̅4 space group. The structure consists of four N(CH₃)₄ clusters inside a Fe(Ge₂S₅)₂ framework. In each N(CH₃)₄ cluster, C²⁻ is bonded to one N³⁻ and three H¹⁺ atoms to form corner-sharing CH₃N tetrahedra. The C-N bond length is 1.50 Å. All C-H bond lengths are 1.09 Å... | FeGe4H24C8(S5N)2 | null |
mp-1199306 | P1
13.57929700 13.57929700 9.46317200
90 90 90
Co 1 0.25000000 0.25000000 0.25000000
Co 1 0.75000000 0.75000000 0.25000000
Co 1 0.25000000 0.75000000 0.75000000
Co 1 0.75000000 0.25000000 0.75000000
H 1 0.40071500 0.90327500 0.29830600
H 1 0.59928500 0.09672500 0.29830600
H 1 0.59672500 0.90071500 0.79830600
H 1 0.4032... | 0.075831 | -0.438656 | false | 0 | true | 1.582928 | null | null | null | CoC₄H₁₆S₄(N₄Cl)₂ is Tungsten structured and crystallizes in the tetragonal P4₂/n space group. The structure is zero-dimensional and consists of four CoC₄H₁₆S₄(N₄Cl)₂ clusters. Co²⁺ is bonded in an octahedral geometry to four S²⁻ and two equivalent Cl¹⁻ atoms. There are two shorter (2.48 Å) and two longer (2.50 Å) Co-S ... | CoH16C4S4(N4Cl)2 | null |
mp-1199490 | P1
13.82257000 13.82257000 9.76592600
90 90 90
Mn 1 0.75000000 0.25000000 0.25000000
Mn 1 0.25000000 0.75000000 0.25000000
Mn 1 0.25000000 0.25000000 0.75000000
Mn 1 0.75000000 0.75000000 0.75000000
H 1 0.75088300 0.95077800 0.48324000
H 1 0.24911700 0.04922200 0.48324000
H 1 0.54922200 0.25088300 0.98324000
H 1 0.4507... | 0.047645 | -0.484438 | false | 1.6434 | false | 1.097478 | null | null | null | MnC₄H₁₆S₄(N₄Cl)₂ is Tungsten structured and crystallizes in the tetragonal P4₂/n space group. The structure is zero-dimensional and consists of four MnC₄H₁₆S₄(N₄Cl)₂ clusters. Mn²⁺ is bonded in an octahedral geometry to four S²⁻ and two equivalent Cl¹⁻ atoms. There are two shorter (2.56 Å) and two longer (2.66 Å) Mn-S ... | MnH16C4S4(N4Cl)2 | null |
mp-699261 | P1
14.11382100 14.11382100 9.45011300
90 90 90
Cd 1 0.25000000 0.75000000 0.75000000
Cd 1 0.75000000 0.25000000 0.75000000
Cd 1 0.75000000 0.75000000 0.25000000
Cd 1 0.25000000 0.25000000 0.25000000
H 1 0.95062400 0.75570400 0.97374200
H 1 0.04937600 0.24429600 0.97374200
H 1 0.74429600 0.45062400 0.47374200
H 1 0.2557... | 0.033602 | -0.485924 | false | 3.3443 | false | 0.679779 | null | null | null | CdC₄H₁₆S₄(N₄Cl)₂ is Tungsten structured and crystallizes in the tetragonal P4₂/n space group. The structure is zero-dimensional and consists of four CdC₄H₁₆S₄(N₄Cl)₂ clusters. Cd²⁺ is bonded in an octahedral geometry to four S²⁻ and two equivalent Cl¹⁻ atoms. There are two shorter (2.73 Å) and two longer (2.82 Å) Cd-S ... | CdH16C4S4(N4Cl)2 | null |
mp-709352 | P1
18.06031700 18.06031700 5.45529200
90 90 90
Na 1 0.28359500 0.62035100 0.26003800
Na 1 0.21640500 0.87964900 0.26003800
Na 1 0.12035100 0.71640500 0.76003800
Na 1 0.37964900 0.78359500 0.76003800
Na 1 0.71640500 0.37964900 0.73996200
Na 1 0.78359500 0.12035100 0.73996200
Na 1 0.87964900 0.28359500 0.23996200
Na 1 0.... | 0.164831 | -1.652689 | false | 0 | true | -0.45654 | null | null | null | Na₂Sc₂C₄P₄H₁₂O₁₃ crystallizes in the tetragonal P4₂/n space group. Na¹⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are a spread of Na-O bond distances ranging from 2.42-2.93 Å. Sc³⁺ is bonded to six O²⁻ atoms to form ScO₆ octahedra that share corners with six PCO₃ tetrahedra. There are a spread of S... | Na2Sc2P4H12C4O13 | null |
mp-723036 | P1
13.78453900 13.78453900 9.17549300
90 90 90
Fe 1 0.25000000 0.25000000 0.75000000
Fe 1 0.75000000 0.75000000 0.75000000
Fe 1 0.25000000 0.75000000 0.25000000
Fe 1 0.75000000 0.25000000 0.25000000
H 1 0.91878400 0.05674200 0.73782400
H 1 0.08121600 0.94325800 0.73782400
H 1 0.44325800 0.41878400 0.23782400
H 1 0.5567... | 0.101037 | -0.427497 | false | 0.3877 | false | 1.74937 | null | null | null | FeC₄H₁₆S₄(N₄Cl)₂ is Indium-like structured and crystallizes in the tetragonal P4₂/n space group. The structure is zero-dimensional and consists of four FeC₄H₁₆S₄(N₄Cl)₂ clusters. Fe²⁺ is bonded in an octahedral geometry to four S²⁻ and two equivalent Cl¹⁻ atoms. There are two shorter (2.50 Å) and two longer (2.58 Å) Fe... | FeH16C4S4(N4Cl)2 | null |
mp-1201527 | P1
10.46286299 10.46286299 10.46286299
94.9916 94.9916 145.688
Cu 1 0.50000000 0.00000000 0.00000000
Cu 1 0.00000000 0.50000000 0.00000000
Cu 1 0.00000000 0.00000000 0.50000000
Cu 1 0.50000000 0.50000000 0.50000000
Si 1 0.38880800 0.61653800 0.00534600
Si 1 0.61119200 0.38346200 0.99465400
Si 1 0.61653800 0.61119200 0.... | 0.104931 | -1.78987 | false | 0 | true | 1.493701 | null | null | null | (CuPbSiCO₇)₈Cl₂ crystallizes in the tetragonal I4/m space group. The structure consists of two Cl₂ clusters inside a CuPbSiCO₇ framework. In each Cl₂ cluster, Cl¹⁻ is bonded in a 20-coordinate geometry to atoms. In the CuPbSiCO₇ framework, Cu+2.25+ is bonded to six O²⁻ atoms to form distorted CuO₆ octahedra that share... | Cu4Si4Pb4C4ClO28 | null |
mp-17718 | P1
8.50854984 8.50854984 8.50854984
98.2114 98.2114 135.59
Cs 1 0.00000000 0.00000000 0.00000000
K 1 0.50000000 0.50000000 0.00000000
Na 1 0.75000000 0.25000000 0.50000000
Na 1 0.25000000 0.75000000 0.50000000
Li 1 0.07360300 0.28994800 0.36355100
Li 1 0.71005200 0.07360300 0.78365600
Li 1 0.92639700 0.71005200 0.63644... | 0 | -2.617463 | true | 4.8722 | false | 1.219705 | null | null | null | CsKNa₂Li₁₂(SiO₄)₄ crystallizes in the tetragonal I4/m space group. Cs¹⁺ is bonded in a body-centered cubic geometry to eight equivalent O²⁻ atoms. All Cs-O bond lengths are 3.11 Å. K¹⁺ is bonded in a body-centered cubic geometry to eight equivalent O²⁻ atoms. All K-O bond lengths are 2.87 Å. There are two inequivalent ... | CsKNa2Li12(SiO4)4 | null |
mp-1198947 | P1
12.66259512 12.66259512 12.66259512
108.927 108.927 110.565
Fe 1 0.55370400 0.05370400 0.50000000
Fe 1 0.30370400 0.30370400 0.00000000
Fe 1 0.69629600 0.69629600 0.00000000
Fe 1 0.94629600 0.44629600 0.50000000
Hg 1 0.29783200 0.94717800 0.43664500
Hg 1 0.51053200 0.86118600 0.56335500
Hg 1 0.11118600 0.04783200 0.... | 0.511468 | -0.262342 | false | 1.5555 | false | -1.056054 | null | null | null | FeHg₂C₂(NS)₂(CO)₄ crystallizes in the tetragonal I4₁/a space group. The structure consists of thirty-two CO clusters inside a FeHg₂C₂(NS)₂ framework. In each CO cluster, C²⁺ is bonded in a single-bond geometry to one O²⁻ atom. The C-O bond length is 1.15 Å. O²⁻ is bonded in a single-bond geometry to one C²⁺ atom. In ea... | FeHg2C6S2(NO2)2 | null |
mp-559978 | P1
12.90929212 12.90929212 12.90929212
120.27 120.27 89.5338
Cu 1 0.00000000 0.00000000 0.00000000
Cu 1 0.75000000 0.25000000 0.50000000
As 1 0.50197800 0.00197800 0.50000000
As 1 0.24802200 0.24802200 0.00000000
As 1 0.99802200 0.49802200 0.50000000
As 1 0.75197800 0.75197800 0.00000000
S 1 0.62636500 0.27411500 0.004... | 0.243584 | -1.4658 | false | 1.1666 | false | -0.43364 | null | null | null | CuN₈S₈(OF₄)₄(AsF₆)₂ is Indium-derived structured and crystallizes in the tetragonal I4₁/a space group. The structure is zero-dimensional and consists of eight AsF₆ clusters and four CuN₈S₈(OF₄)₄ clusters. In each AsF₆ cluster, As⁵⁺ is bonded in an octahedral geometry to six F¹⁻ atoms. There are a spread of As-F bond di... | CuAs2S8N8(OF7)4 | null |
mp-731948 | P1
12.45404293 12.45404293 12.45404293
107.834 107.834 112.799
K 1 0.93595700 0.79798600 0.36981000
K 1 0.42817700 0.06614800 0.13019000
K 1 0.56614800 0.43595700 0.13797100
K 1 0.29798600 0.92817700 0.36202900
K 1 0.06404300 0.20201400 0.63019000
K 1 0.57182300 0.93385200 0.86981000
K 1 0.43385200 0.56404300 0.8620290... | 0.651988 | -0.014128 | false | 0.4284 | false | -0.934081 | null | null | null | KC₃N₃OReS crystallizes in the tetragonal I4₁/a space group. The structure consists of four ReS clusters inside a KC₃N₃O framework. In each ReS cluster, Re⁵⁺ is bonded in a trigonal non-coplanar geometry to three equivalent S²⁻ atoms. There is one shorter (2.37 Å) and two longer (2.38 Å) Re-S bond lengths. S²⁻ is bonded... | KReC3SN3O | null |
mp-42599 | P1
7.33522000 7.33522000 10.36882500
90 90 90
Na 1 0.00000000 0.23397400 0.50000000
Na 1 0.00000000 0.76602600 0.00000000
Na 1 0.23397400 0.00000000 0.25000000
Na 1 0.76602600 0.00000000 0.75000000
Y 1 0.50000000 0.21629600 0.50000000
Y 1 0.50000000 0.78370400 0.00000000
Y 1 0.78370400 0.50000000 0.75000000
Y 1 0.21629... | 0.055364 | -3.366516 | false | 2.8506 | false | 2.957006 | null | null | null | NaYTiNbO₆F crystallizes in the tetragonal P4_122 space group. Na¹⁺ is bonded to six O²⁻ and two equivalent F¹⁻ atoms to form distorted NaO₆F₂ hexagonal bipyramids that share edges with two equivalent NaO₆F₂ hexagonal bipyramids, edges with two equivalent TiO₆ octahedra, and edges with four equivalent NbO₆ octahedra. Th... | NaYTiNbO6F | null |
mp-42897 | P1
7.39259100 7.39259100 10.50183800
90 90 90
Na 1 0.50000000 0.27402600 0.00000000
Na 1 0.50000000 0.72597400 0.50000000
Na 1 0.72597400 0.50000000 0.25000000
Na 1 0.27402600 0.50000000 0.75000000
Pr 1 0.00000000 0.72629600 0.50000000
Pr 1 0.27370400 0.00000000 0.75000000
Pr 1 0.00000000 0.27370400 0.00000000
Pr 1 0.7... | 0.037261 | -3.362534 | false | 2.9583 | false | 2.908021 | null | null | null | NaPrTiNbO₆F crystallizes in the tetragonal P4_122 space group. Na¹⁺ is bonded to six O²⁻ and two equivalent F¹⁻ atoms to form distorted NaO₆F₂ hexagonal bipyramids that share edges with two equivalent NaO₆F₂ hexagonal bipyramids, edges with four equivalent PrO₆F₂ hexagonal bipyramids, edges with two equivalent TiO₆ oct... | NaPrTiNbO6F | null |
mp-43055 | P1
7.37955400 7.37955400 10.48438700
90 90 90
Na 1 0.50000000 0.72765500 0.00000000
Na 1 0.50000000 0.27234500 0.50000000
Na 1 0.72765500 0.50000000 0.75000000
Na 1 0.27234500 0.50000000 0.25000000
Ce 1 0.00000000 0.72845700 0.00000000
Ce 1 0.27154300 0.00000000 0.25000000
Ce 1 0.00000000 0.27154300 0.50000000
Ce 1 0.7... | 0.027614 | -3.356588 | false | 0.0346 | false | 5.349701 | null | null | null | NaCeTiNbO₆F crystallizes in the tetragonal P4_122 space group. Na¹⁺ is bonded to six O²⁻ and two equivalent F¹⁻ atoms to form distorted NaO₆F₂ hexagonal bipyramids that share edges with two equivalent NaO₆F₂ hexagonal bipyramids, edges with four equivalent CeO₆F₂ hexagonal bipyramids, edges with two equivalent TiO₆ oct... | NaCeTiNbO6F | null |
mp-43134 | P1
7.37842900 7.37842900 10.47547700
90 90 90
Na 1 0.50000000 0.72960600 0.00000000
Na 1 0.50000000 0.27039400 0.50000000
Na 1 0.72960600 0.50000000 0.75000000
Na 1 0.27039400 0.50000000 0.25000000
Nd 1 0.00000000 0.72599400 0.00000000
Nd 1 0.27400600 0.00000000 0.25000000
Nd 1 0.72599400 0.00000000 0.75000000
Nd 1 0.0... | 0.03923 | -3.368477 | false | 2.9335 | false | 2.783913 | null | null | null | NaNdTiNbO₆F crystallizes in the tetragonal P4_122 space group. Na¹⁺ is bonded to six O²⁻ and two equivalent F¹⁻ atoms to form distorted NaO₆F₂ hexagonal bipyramids that share edges with two equivalent NaO₆F₂ hexagonal bipyramids, edges with four equivalent NdO₆F₂ hexagonal bipyramids, edges with two equivalent TiO₆ oct... | NaNdTiNbO6F | null |
mp-1195389 | P1
8.57471400 8.57471400 21.87707900
90 90 90
P 1 0.84052600 0.90016200 0.78162100
P 1 0.15947400 0.09983800 0.28162100
P 1 0.40016200 0.65947400 0.53162100
P 1 0.59983800 0.34052600 0.03162100
P 1 0.09983800 0.15947400 0.71837900
P 1 0.90016200 0.84052600 0.21837900
P 1 0.65947400 0.40016200 0.46837900
P 1 0.34052600 ... | 0.49197 | -0.415384 | false | 3.2384 | false | -0.513966 | null | null | null | (C₃PH₈)₂Pb(NO₃)₂ crystallizes in the tetragonal P4_12_12 space group. The structure consists of eight C₃PH₈ clusters inside a Pb(NO₃)₂ framework. In each C₃PH₈ cluster, there are three inequivalent C⁴⁻ sites. In the first C⁴⁻ site, C⁴⁻ is bonded in a distorted water-like geometry to one P⁴⁺ and two H¹⁺ atoms. The C-P b... | P2H16PbC6(NO3)2 | null |
mp-1199720 | P1
11.15541220 11.15541220 14.01427428
90 90 90
Ge 1 0.77015810 0.22984190 0.75000000
Ge 1 0.22984190 0.77015810 0.25000000
Ge 1 0.72984190 0.72984190 0.50000000
Ge 1 0.27015810 0.27015810 0.00000000
Sb 1 0.01091852 0.39608970 0.87618714
Sb 1 0.98908148 0.60391030 0.37618714
Sb 1 0.89608970 0.48908148 0.62618714
Sb 1 0... | 0.034058 | -0.356 | false | 2.4899 | false | 1.239197 | null | null | null | Ge(SbS₃)₂((CH₃)₂NH₂)₂ crystallizes in the tetragonal P4_12_12 space group. The structure consists of eight (CH₃)₂NH₂ clusters inside a Ge(SbS₃)₂ framework. In each (CH₃)₂NH₂ cluster, there are two inequivalent C²⁻ sites. In the first C²⁻ site, C²⁻ is bonded to one N³⁻ and three H¹⁺ atoms to form corner-sharing CH₃N tet... | GeSb2H16C4(S3N)2 | null |
mp-720721 | P1
9.34302400 9.34302400 17.99072800
90 90 90
Si 1 0.67839300 0.32160700 0.75000000
Si 1 0.32160700 0.67839300 0.25000000
Si 1 0.82160700 0.82160700 0.50000000
Si 1 0.17839300 0.17839300 0.00000000
H 1 0.66444400 0.33555600 0.25000000
H 1 0.33555600 0.66444400 0.75000000
H 1 0.83555600 0.83555600 0.00000000
H 1 0.16444... | 0.029689 | -1.192328 | false | 5.5638 | false | -0.365677 | null | null | null | (C₂H₉(N₂O)₂)₂SiF₆ is Indium-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of eight C₂H₉(N₂O)₂ clusters and four SiF₆ clusters. In four of the C₂H₉(N₂O)₂ clusters, C⁴⁺ is bonded in a trigonal planar geometry to two N³⁻ and one O²⁻ atom. Both C-... | SiH18C4N8(O2F3)2 | null |
mp-738635 | P1
8.01980000 8.01980000 22.60642900
90 90 90
Na 1 0.14523800 0.85476200 0.75000000
Na 1 0.85476200 0.14523800 0.25000000
Na 1 0.35476200 0.35476200 0.50000000
Na 1 0.64523800 0.64523800 0.00000000
Na 1 0.84937200 0.15062800 0.75000000
Na 1 0.15062800 0.84937200 0.25000000
Na 1 0.65062800 0.65062800 0.50000000
Na 1 0.3... | 0.254133 | -1.984631 | false | 0 | true | 0.308822 | null | null | null | NaZnP₂O₇HCl crystallizes in the tetragonal P4_12_12 space group. The structure consists of eight HCl clusters inside a NaZnP₂O₇ framework. In each HCl cluster, H is bonded in a single-bond geometry to one Cl atom. The H-Cl bond length is 1.30 Å. Cl is bonded in a single-bond geometry to one H atom. In the NaZnP₂O₇ fram... | NaZnP2HClO7 | null |
mp-42981 | P1
7.35546300 7.35546300 10.41017100
90 90 90
Na 1 0.76936500 0.00000000 0.25000000
Na 1 0.00000000 0.76936500 0.00000000
Na 1 0.00000000 0.23063500 0.50000000
Na 1 0.23063500 0.00000000 0.75000000
Gd 1 0.50000000 0.78358100 0.00000000
Gd 1 0.21641900 0.50000000 0.75000000
Gd 1 0.50000000 0.21641900 0.50000000
Gd 1 0.7... | 0.047521 | -3.366537 | false | 2.4183 | false | 2.83496 | null | null | null | NaGdTiNbO₆F crystallizes in the tetragonal P4_322 space group. Na¹⁺ is bonded to six O²⁻ and two equivalent F¹⁻ atoms to form distorted NaO₆F₂ hexagonal bipyramids that share edges with two equivalent NaO₆F₂ hexagonal bipyramids, edges with two equivalent TiO₆ octahedra, and edges with four equivalent NbO₆ octahedra. T... | NaGdTiNbO6F | null |
mp-43048 | P1
7.36969200 7.36969200 10.45683900
90 90 90
Na 1 0.00000000 0.76427800 0.00000000
Na 1 0.00000000 0.23572200 0.50000000
Na 1 0.76427800 0.00000000 0.25000000
Na 1 0.23572200 0.00000000 0.75000000
Eu 1 0.50000000 0.76263400 0.00000000
Eu 1 0.50000000 0.23736600 0.50000000
Eu 1 0.23736600 0.50000000 0.75000000
Eu 1 0.7... | 0.029763 | -3.215986 | false | 0 | true | 1.700471 | null | null | null | NaEuTiNbO₆F crystallizes in the tetragonal P4_322 space group. Na¹⁺ is bonded to six O²⁻ and two equivalent F¹⁻ atoms to form distorted NaO₆F₂ hexagonal bipyramids that share edges with two equivalent NaO₆F₂ hexagonal bipyramids, edges with four equivalent EuO₆F₂ hexagonal bipyramids, edges with two equivalent TiO₆ oct... | NaEuTiNbO6F | null |
mp-1197738 | P1
14.03919614 14.03919614 14.10838982
90 90 90
Cu 1 0.52793439 0.85184766 0.33391754
Cu 1 0.47206561 0.14815234 0.83391754
Cu 1 0.35184766 0.97206561 0.58391754
Cu 1 0.64815234 0.02793439 0.08391754
Cu 1 0.14815234 0.47206561 0.16608246
Cu 1 0.85184766 0.52793439 0.66608246
Cu 1 0.97206561 0.35184766 0.41608246
Cu 1 0... | 0.023257 | -0.420276 | false | 2.7521 | false | 0.795177 | null | null | null | CuC₃H₁₂(N₂S)₃Br crystallizes in the tetragonal P4_32_12 space group. The structure is one-dimensional and consists of eight Br clusters and two CuC₃H₁₂(N₂S)₃ ribbons oriented in the (0, 0, 1) direction. In each Br cluster, Br¹⁻ is bonded in a 1-coordinate geometry to atoms. In each CuC₃H₁₂(N₂S)₃ ribbon, Cu¹⁺ is bonded... | CuH12C3S3BrN6 | null |
mp-1199396 | P1
13.84014281 13.84014281 13.98467157
90 90 90
Cu 1 0.47138423 0.15256366 0.33869697
Cu 1 0.52861577 0.84743634 0.83869697
Cu 1 0.65256366 0.02861577 0.58869697
Cu 1 0.34743634 0.97138423 0.08869697
Cu 1 0.84743634 0.52861577 0.16130303
Cu 1 0.15256366 0.47138423 0.66130303
Cu 1 0.02861577 0.65256366 0.41130303
Cu 1 0... | 0.022482 | -0.437138 | false | 2.7683 | false | 1.025307 | null | null | null | (CuC₃H₁₂(N₂S)₃)₂Cl₂ crystallizes in the tetragonal P4_32_12 space group. The structure is one-dimensional and consists of eight Cl₂ clusters and two CuC₃H₁₂(N₂S)₃ ribbons oriented in the (0, 0, 1) direction. In each Cl₂ cluster, Cl¹⁻ is bonded in a 1-coordinate geometry to atoms. In each CuC₃H₁₂(N₂S)₃ ribbon, Cu¹⁺ is ... | CuH12C3S3N6Cl | null |
mp-1199530 | P1
14.44085740 14.44085740 14.38336841
90 90 90
Cu 1 0.52633698 0.86294076 0.32890109
Cu 1 0.47366302 0.13705924 0.82890109
Cu 1 0.36294076 0.97366302 0.57890109
Cu 1 0.63705924 0.02633698 0.07890109
Cu 1 0.13705924 0.47366302 0.17109891
Cu 1 0.86294076 0.52633698 0.67109891
Cu 1 0.97366302 0.36294076 0.42109891
Cu 1 0... | 0.0222 | -0.395186 | false | 2.7447 | false | 0.775411 | null | null | null | CuC₃H₁₂(N₂S)₃I crystallizes in the tetragonal P4_32_12 space group. The structure is one-dimensional and consists of eight I clusters and two CuC₃H₁₂(N₂S)₃ ribbons oriented in the (0, 0, 1) direction. In each I cluster, I¹⁻ is bonded in a 1-coordinate geometry to atoms. In each CuC₃H₁₂(N₂S)₃ ribbon, Cu¹⁺ is bonded to ... | CuH12C3S3IN6 | null |
mp-1218475 | P1
4.01536300 4.01536300 16.83734300
90 90 90
Sr 1 0.00000000 0.00000000 0.79111400
Sr 1 0.50000000 0.50000000 0.19486400
Sr 1 0.00000000 0.00000000 0.59948000
Sr 1 0.50000000 0.50000000 0.42632700
Mg 1 0.50000000 0.50000000 0.68346100
Ti 1 0.00000000 0.00000000 0.31136700
Fe 1 0.00000000 0.50000000 0.00418400
Fe 1 0.5... | 0.596536 | -1.839599 | false | 0 | true | 3.616413 | null | null | null | (Fe₂As₂)(Sr₄MgTiO₆) crystallizes in the tetragonal P4mm space group. There are four inequivalent Sr²⁺ sites. In the first Sr²⁺ site, Sr²⁺ is bonded in a 4-coordinate geometry to four equivalent As³⁻ and four equivalent O²⁻ atoms. All Sr-As bond lengths are 3.46 Å. All Sr-O bond lengths are 2.49 Å. In the second Sr²⁺ si... | Sr4MgTiFe2(AsO3)2 | null |
mp-1218622 | P1
3.93859000 3.93859000 29.08571300
90 90 90
Sr 1 0.00000000 0.00000000 0.42180100
Sr 1 0.50000000 0.50000000 0.91569200
Sr 1 0.50000000 0.50000000 0.07991100
Sr 1 0.00000000 0.00000000 0.58517600
Ce 1 0.00000000 0.00000000 0.29358100
Sm 1 0.50000000 0.50000000 0.79156000
Sm 1 0.50000000 0.50000000 0.20553100
Sm 1 0.0... | 0.045452 | -2.851372 | false | 0 | true | 3.518279 | null | null | null | Sr₄Sm₃CeNb₂(CuO₅)₄ crystallizes in the tetragonal P4mm space group. There are four inequivalent Sr²⁺ sites. In the first Sr²⁺ site, Sr²⁺ is bonded to twelve O²⁻ atoms to form SrO₁₂ cuboctahedra that share corners with four equivalent SrO₁₂ cuboctahedra, faces with four equivalent SrO₁₂ cuboctahedra, faces with four equ... | Sr4CeSm3Nb2(CuO5)4 | null |
mp-1218736 | P1
3.86414402 3.86414402 38.19711416
90 90 90
Sr 1 0.50000000 0.50000000 0.20646349
Sr 1 0.50000000 0.50000000 0.53557219
Sr 1 0.50000000 0.50000000 0.87019978
Sr 1 0.00000000 -0.00000000 0.13311667
Sr 1 0.00000000 -0.00000000 0.46405152
Sr 1 -0.00000000 -0.00000000 0.79866477
Ce 1 0.50000000 0.50000000 0.63313022
Ce 1... | 0.039598 | -2.833792 | false | 0 | true | 3.67787 | null | null | null | Sr₆Ce₂Y₄Fe₃(CuO₈)₃ crystallizes in the tetragonal P4mm space group. There are six inequivalent Sr²⁺ sites. In the first Sr²⁺ site, Sr²⁺ is bonded in a 9-coordinate geometry to four equivalent O¹⁻ and five O²⁻ atoms. All Sr-O bond lengths are 2.73 Å. There is one shorter (2.70 Å) and four longer (2.77 Å) Sr-O bond lengt... | Sr6Ce2Y4Fe3(CuO8)3 | null |
mp-1218787 | P1
3.86309400 3.86309400 28.80337000
90 90 90
Sr 1 0.00000000 0.00000000 0.42565200
Sr 1 0.50000000 0.50000000 0.91590700
Sr 1 0.50000000 0.50000000 0.07786600
Sr 1 0.00000000 0.00000000 0.58452100
Ce 1 0.00000000 0.00000000 0.29315200
Y 1 0.50000000 0.50000000 0.79016300
Y 1 0.50000000 0.50000000 0.20493500
Y 1 0.0000... | 0.057374 | -2.496347 | false | 0 | true | 3.998166 | null | null | null | Sr₄CeY₃Cu₄(RuO₁₀)₂ crystallizes in the tetragonal P4mm space group. There are four inequivalent Sr²⁺ sites. In the first Sr²⁺ site, Sr²⁺ is bonded to twelve O²⁻ atoms to form SrO₁₂ cuboctahedra that share corners with four equivalent SrO₁₂ cuboctahedra, faces with four equivalent SrO₁₂ cuboctahedra, faces with four equ... | Sr4CeY3Cu4(RuO10)2 | null |
mp-1219593 | P1
3.85274100 3.85274100 11.35129800
90 90 90
Rb 1 0.50000000 0.50000000 0.51066900
Nd 1 0.50000000 0.50000000 0.97534500
Ti 1 0.00000000 0.00000000 0.79061800
Nb 1 0.00000000 0.00000000 0.20896500
O 1 0.00000000 0.00000000 0.64078500
O 1 0.00000000 0.00000000 0.36705200
O 1 0.50000000 0.00000000 0.84438300
O 1 0.00000... | 0.043563 | -3.364455 | false | 1.8523 | false | 1.197428 | 134.50445556640625 | 64.95488739013672 | null | RbNdTiNbO₆F crystallizes in the tetragonal P4mm space group. Rb¹⁺ is bonded in a body-centered cubic geometry to eight O²⁻ atoms. There are four shorter (3.10 Å) and four longer (3.17 Å) Rb-O bond lengths. Nd³⁺ is bonded to eight O²⁻ and four equivalent F¹⁻ atoms to form a mixture of distorted corner and face-sharing N... | RbNdTiNbO6F | null |
mp-1227981 | P1
3.94166800 3.94166800 18.95503300
90 90 90
Ba 1 0.50000000 0.50000000 0.09669500
Sr 1 0.00000000 0.00000000 0.59383500
Sr 1 0.00000000 0.00000000 0.40789500
Sr 1 0.50000000 0.50000000 0.90364600
Co 1 0.00000000 0.00000000 0.99350900
Co 1 0.50000000 0.50000000 0.50040100
Cu 1 0.50000000 0.00000000 0.25402800
Cu 1 0.0... | 0.131658 | -1.568421 | false | 0 | true | 5.793818 | null | null | null | BaSr₃Co₂Cu₄(SO)₄ crystallizes in the tetragonal P4mm space group. Ba²⁺ is bonded in a 8-coordinate geometry to four equivalent S²⁻ and four equivalent O²⁻ atoms. All Ba-S bond lengths are 3.22 Å. All Ba-O bond lengths are 2.78 Å. There are three inequivalent Sr²⁺ sites. In the first Sr²⁺ site, Sr²⁺ is bonded in a 8-coo... | BaSr3Co2Cu4(SO)4 | null |
mp-1228046 | P1
3.97283400 3.97283400 11.59392800
90 90 90
Ba 1 0.50000000 0.50000000 0.51404800
Fe 1 0.00000000 0.00000000 0.32540800
Cu 1 0.00000000 0.00000000 0.68934400
Pb 1 0.50000000 0.50000000 0.83231500
Pb 1 0.50000000 0.50000000 0.16108400
Cl 1 0.00000000 0.00000000 0.00670800
O 1 0.00000000 0.50000000 0.70649100
O 1 0.500... | 0.032132 | -1.760717 | false | 0 | true | 4.273434 | 92.80470275878906 | 42.59608459472656 | null | BaFeCuPb₂O₅Cl crystallizes in the tetragonal P4mm space group. Ba²⁺ is bonded in a 12-coordinate geometry to twelve O²⁻ atoms. There are a spread of Ba-O bond distances ranging from 2.83-3.31 Å. Fe³⁺ is bonded to five O²⁻ atoms to form distorted FeO₅ trigonal bipyramids that share a cornercorner with one CuO₅ square p... | BaFeCuPb2ClO5 | null |
mp-1228289 | P1
5.55719321 5.55719321 15.97814700
90 90 90
Ba 1 0.50000000 0.00000000 0.76408400
Ba 1 0.00000000 0.50000000 0.76408400
Ba 1 0.50000000 0.00000000 0.23360400
Ba 1 0.00000000 0.50000000 0.23360400
Nd 1 0.50000000 0.00000000 0.99953800
Nd 1 0.00000000 0.50000000 0.99953800
Nd 1 0.50000000 0.00000000 0.50157700
Nd 1 0.0... | 0.022873 | -2.888055 | false | 0 | true | 3.995982 | null | null | null | Ba₄Nd₄Ti₃Mn(Cu₂O₁₁)₂ crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba²⁺ sites. In the first Ba²⁺ site, Ba²⁺ is bonded to twelve O²⁻ atoms to form distorted BaO₁₂ cuboctahedra that share corners with four equivalent BaO₁₂ cuboctahedra, corners with four equivalent NdO₁₂ cuboctahedra, a fac... | Ba4Nd4Ti3Mn(Cu2O11)2 | null |
mp-1228462 | P1
4.01646100 4.01646100 19.10131200
90 90 90
Ba 1 0.00000000 0.00000000 0.59661700
Ba 1 0.00000000 0.00000000 0.40193400
Ba 1 0.50000000 0.50000000 0.90453400
Sr 1 0.50000000 0.50000000 0.09313600
Co 1 0.00000000 0.00000000 0.00495700
Co 1 0.50000000 0.50000000 0.49960400
Cu 1 0.50000000 0.00000000 0.24771500
Cu 1 0.0... | 0.196012 | -1.489943 | false | 0 | true | 4.639689 | null | null | null | Ba₃SrCo₂Cu₄(SO)₄ crystallizes in the tetragonal P4mm space group. There are three inequivalent Ba²⁺ sites. In the first Ba²⁺ site, Ba²⁺ is bonded in a 8-coordinate geometry to four equivalent S²⁻ and four equivalent O²⁻ atoms. All Ba-S bond lengths are 3.24 Å. All Ba-O bond lengths are 2.73 Å. In the second Ba²⁺ site, ... | Ba3SrCo2Cu4(SO)4 | null |
mp-1228548 | P1
3.90531700 3.90531700 19.87926700
90 90 90
Ba 1 0.50000000 0.50000000 0.81291100
Ba 1 0.50000000 0.50000000 0.18434000
Ca 1 0.50000000 0.50000000 0.61096700
Tb 1 0.50000000 0.50000000 0.99942700
Tb 1 0.50000000 0.50000000 0.40112700
Ti 1 0.00000000 0.00000000 0.70135200
Ti 1 0.00000000 0.00000000 0.30107700
Ti 1 0.0... | 0.059727 | -3.127508 | false | 0 | true | 4.106679 | null | null | null | Ba₂CaTb₂Ti₃(CuO₇)₂ crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba²⁺ sites. In the first Ba²⁺ site, Ba²⁺ is bonded to twelve O²⁻ atoms to form distorted BaO₁₂ cuboctahedra that share corners with four equivalent BaO₁₂ cuboctahedra, faces with four equivalent BaO₁₂ cuboctahedra, faces with... | Ba2CaTb2Ti3(CuO7)2 | null |
mp-1228757 | P1
3.91348900 3.91348900 19.90957300
90 90 90
Ba 1 0.50000000 0.50000000 0.80832500
Ba 1 0.50000000 0.50000000 0.18940100
Ca 1 0.50000000 0.50000000 0.60666700
Eu 1 0.50000000 0.50000000 0.99963700
Eu 1 0.50000000 0.50000000 0.40151400
Ti 1 0.00000000 0.00000000 0.69978700
Ti 1 0.00000000 0.00000000 0.30038200
Ti 1 0.0... | 0.082293 | -2.988551 | false | 0 | true | 3.311802 | null | null | null | Eu₂CaBa₂Cu₂Ti₃O₁₄ crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba²⁺ sites. In the first Ba²⁺ site, Ba²⁺ is bonded to twelve O²⁻ atoms to form BaO₁₂ cuboctahedra that share corners with four equivalent BaO₁₂ cuboctahedra, corners with four equivalent CaO₁₂ cuboctahedra, a faceface with on... | Ba2CaEu2Ti3(CuO7)2 | null |
mp-1235925 | P1
3.98665300 3.98665300 14.92579100
90 90 90
Li 1 0.50000000 0.50000000 0.99016500
Bi 1 0.50000000 0.50000000 0.19767500
Bi 1 0.00000000 0.00000000 0.36165900
Bi 1 0.00000000 0.00000000 0.62889500
Pb 1 0.50000000 0.50000000 0.79510000
W 1 0.00000000 0.00000000 0.00826500
Cl 1 0.50000000 0.50000000 0.48032700
O 1 0.000... | 0.119512 | -1.761629 | false | 0 | true | 5.711163 | null | null | null | LiWPbBi₃O₈Cl crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one LiWPbBi₃O₈Cl sheet oriented in the (0, 0, 1) direction. Li¹⁺ is bonded in a distorted square co-planar geometry to one Pb²⁺ and four equivalent O²⁻ atoms. The Li-Pb bond length is 2.91 Å. All Li-O bond len... | LiBi3PbWClO8 | null |
mp-1236216 | P1
3.93244500 3.93244500 15.37268800
90 90 90
Li 1 0.00000000 0.00000000 0.23947200
Bi 1 0.50000000 0.50000000 0.19863000
Bi 1 0.00000000 0.00000000 0.39871600
Bi 1 0.00000000 0.00000000 0.64349700
Pb 1 0.50000000 0.50000000 0.80987400
W 1 0.00000000 0.00000000 0.99726100
Cl 1 0.50000000 0.50000000 0.47848400
O 1 0.000... | 0.236874 | -1.644268 | false | 0 | true | 5.671357 | null | null | null | LiWPbBi₃O₈Cl crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one LiWPbBi₃O₈Cl sheet oriented in the (0, 0, 1) direction. Li¹⁺ is bonded in a 5-coordinate geometry to one Bi²⁺ and five O²⁻ atoms. The Li-Bi bond length is 2.45 Å. There is one shorter (1.72 Å) and four lon... | LiBi3PbWClO8 | null |
mp-1236302 | P1
3.98170800 3.98170800 14.99345900
90 90 90
Li 1 0.50000000 0.50000000 0.32549300
Bi 1 0.50000000 0.50000000 0.14156200
Bi 1 0.00000000 0.00000000 0.36442100
Bi 1 0.00000000 0.00000000 0.63391900
Pb 1 0.50000000 0.50000000 0.80018500
W 1 0.00000000 0.00000000 0.00514000
Cl 1 0.50000000 0.50000000 0.49539900
O 1 0.000... | 0.175301 | -1.705841 | false | 0.9551 | false | 4.423477 | null | null | null | LiBiO₂ClWPbBi₂O₆ crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one LiBiO₂Cl sheet oriented in the (0, 0, 1) direction and one WPbBi₂O₆ sheet oriented in the (0, 0, 1) direction. In the LiBiO₂Cl sheet, Li¹⁺ is bonded in a 5-coordinate geometry to four equivalent O²⁻ an... | LiBi3PbWClO8 | null |
mp-2217420 | P1
3.98639875 3.98648509 9.80159597
90.0238 90.0694 89.9949
Ba 1 0.99970600 0.99975100 0.03362000
Y 1 0.00031200 0.00018800 0.39268000
Mg 1 0.99990300 0.00008600 0.69600300
Cr 1 0.50002800 0.50006700 0.69609500
Cu 1 0.50039000 0.49981400 0.25872900
O 1 0.99987100 0.49998900 0.64694400
O 1 0.49983300 0.00001000 0.646938... | 0.633178 | -2.161095 | false | 0 | true | 4.690363 | null | null | null | BaMgYCrCuO₅ crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one BaMgYCrCuO₅ sheet oriented in the (0, 0, 1) direction. Ba²⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are four shorter (2.91 Å) and four longer (3.21 Å) Ba-O bond lengths. Mg²⁺ is bonde... | BaYMgCrCuO5 | null |
mp-2218929 | P1
4.04663253 4.04667053 11.73941100
89.9997 90.0007 90.0587
La 1 0.99999900 0.99998600 0.02638200
Mg 1 0.00000200 0.00000900 0.70454700
Ta 1 0.49999600 0.50000700 0.82211100
Ta 1 0.49999000 0.50001100 0.19119300
Cu 1 0.49999900 0.49999600 0.50121300
Cl 1 0.99999900 0.99999900 0.51157000
O 1 0.49999500 0.99999200 0.826... | 0.350827 | -2.783479 | false | 0 | true | 5.90976 | null | null | null | MgLaTa₂CuO₇Cl is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4mm space group. Mg²⁺ is bonded in a 5-coordinate geometry to four equivalent O²⁻ and one Cl¹⁻ atom. All Mg-O bond lengths are 2.48 Å. The Mg-Cl bond length is 2.27 Å. La³⁺ is bonded in a 12-coordinate geometry to twelve O²⁻ atom... | LaMgTa2CuClO7 | null |
mp-2222848 | P1
3.88233800 3.88234000 9.44270000
90 90 90
Ba 1 0.00000000 0.00000000 0.03840600
Y 1 0.00000000 0.00000000 0.41486300
Mg 1 0.00000000 0.00000000 0.69974500
Co 1 0.49999900 0.49999900 0.72251900
Cu 1 0.49999900 0.49999900 0.26947800
O 1 0.00000000 0.49999900 0.62486400
O 1 0.49999900 0.00000000 0.62486300
O 1 0.000000... | 0.524066 | -2.026741 | false | 0 | true | 4.847433 | null | null | null | BaMgYCoCuO₅ crystallizes in the tetragonal P4mm space group. Ba²⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are four shorter (2.88 Å) and four longer (3.04 Å) Ba-O bond lengths. Mg²⁺ is bonded in a distorted see-saw-like geometry to four equivalent O²⁻ atoms. All Mg-O bond lengths are 2.07 Å. Y³⁺ i... | BaYMgCoCuO5 | null |
mp-2222863 | P1
3.85817400 3.85960900 9.86754700
90 90 90
Ba 1 0.00000100 0.99999900 0.04811500
Y 1 0.00000000 0.00000000 0.41649900
Mg 1 0.00000000 0.00000000 0.67928300
Cu 1 0.49999900 0.49999800 0.26205800
Ag 1 0.50000000 0.50000000 0.76587100
O 1 0.00000000 0.50000000 0.59832300
O 1 0.50000000 0.00000000 0.59781800
O 1 0.999999... | 0.44503 | -2.019318 | false | 0 | true | 3.512845 | null | null | null | BaMgYAgCuO₅ crystallizes in the tetragonal P4mm space group. Ba²⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are four shorter (2.80 Å) and four longer (3.02 Å) Ba-O bond lengths. Mg²⁺ is bonded in a 4-coordinate geometry to four equivalent O²⁻ atoms. All Mg-O bond lengths are 2.09 Å. Y³⁺ is bonded i... | BaYMgCuAgO5 | null |
mp-2222919 | P1
3.92132200 3.92132200 9.49186700
90 90 90
Ba 1 0.00000000 0.00000000 0.04487600
Y 1 0.00000000 0.00000000 0.41229300
Mg 1 0.00000000 0.00000000 0.69617800
Fe 1 0.49999900 0.49999900 0.73210600
Cu 1 0.49999900 0.49999900 0.27415000
O 1 0.00000000 0.49999900 0.62574900
O 1 0.49999900 0.00000000 0.62574900
O 1 0.000000... | 0.525135 | -2.123345 | false | 0 | true | 4.872143 | null | null | null | BaMgYFeCuO₅ crystallizes in the tetragonal P4mm space group. Ba²⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are four shorter (2.95 Å) and four longer (3.01 Å) Ba-O bond lengths. Mg²⁺ is bonded in a distorted see-saw-like geometry to four equivalent O²⁻ atoms. All Mg-O bond lengths are 2.07 Å. Y³⁺ i... | BaYMgFeCuO5 | null |
mp-2223891 | P1
3.95755265 3.95755504 9.60841850
90.141 90.1321 90.0018
Ba 1 0.99976400 0.99973200 0.03802900
Y 1 0.00109200 0.00116000 0.40257900
Mg 1 0.99961900 0.99960300 0.68826700
Mn 1 0.49996700 0.49997300 0.73276100
Cu 1 0.50017400 0.50018100 0.26968800
O 1 0.99961100 0.49926300 0.63106900
O 1 0.49930200 0.99959100 0.6310690... | 0.511255 | -2.203368 | false | 0 | true | 4.742374 | null | null | null | BaMgYMnCuO₅ crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one BaMgYMnCuO₅ sheet oriented in the (0, 0, 1) direction. Ba²⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are a spread of Ba-O bond distances ranging from 2.92-3.09 Å. Mg²⁺ is bonded in a dis... | BaYMgMnCuO5 | null |
mp-2227680 | P1
4.07292203 4.07286002 11.76625700
89.9997 89.9993 89.9873
La 1 0.99998000 0.99997600 0.02905800
Mg 1 0.99999600 0.99997700 0.71086700
Nb 1 0.49999700 0.49999800 0.81951700
Nb 1 0.49999800 0.49999400 0.19278900
Cu 1 0.50000700 0.50000800 0.50111100
Cl 1 0.00000600 0.00000500 0.51674400
O 1 0.99999800 0.50000400 0.150... | 0.295835 | -2.681062 | false | 0 | true | 5.205212 | null | null | null | MgLaNb₂CuO₇Cl is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4mm space group. Mg²⁺ is bonded in a 5-coordinate geometry to four equivalent O²⁻ and one Cl¹⁻ atom. All Mg-O bond lengths are 2.42 Å. The Mg-Cl bond length is 2.28 Å. La³⁺ is bonded in a 4-coordinate geometry to four equivalent ... | LaMgNb2CuClO7 | null |
mp-2228464 | P1
3.86148888 3.86148888 15.44063428
90 90 90
Sr 1 0.50000000 0.50000000 0.79588424
Sr 1 0.50000000 0.50000000 0.10799876
Y 1 0.50000000 0.50000000 0.56040518
Mg 1 0.50000000 0.50000000 0.36950392
Tl 1 0.00000000 0.00000000 0.95551503
Cu 1 -0.00000000 -0.00000000 0.66165793
Cu 1 -0.00000000 -0.00000000 0.42861341
O 1 0... | 0.349815 | -2.064752 | false | 0 | true | 3.790591 | null | null | null | Sr₂YCuTlO₅CuOMgO crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one CuOMgO sheet oriented in the (0, 0, 1) direction and one Sr₂YCuTlO₅ sheet oriented in the (0, 0, 1) direction. In the CuOMgO sheet, Mg²⁺ is bonded to four equivalent O²⁻ atoms to form distorted corner-... | Sr2YMgTlCu2O7 | null |
mp-2230196 | P1
3.95848031 3.95848031 17.49930227
90 90 90
Ba 1 0.50000000 0.50000000 0.21667838
Ba 1 0.50000000 0.50000000 0.82323407
Tb 1 0.50000000 0.50000000 0.01833424
Tb 1 0.50000000 0.50000000 0.45538121
Mg 1 0.50000000 0.50000000 0.63981404
Ti 1 0.00000000 -0.00000000 0.36475048
Ti 1 0.00000000 0.00000000 0.60750951
Cu 1 -0... | 0.330857 | -2.811334 | false | 0 | true | 5.550728 | null | null | null | Ba₂MgTb₂Ti₂Cu₂O₁₁ crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba²⁺ sites. In the first Ba²⁺ site, Ba²⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are four shorter (2.88 Å) and four longer (2.90 Å) Ba-O bond lengths. In the second Ba²⁺ site, Ba²⁺ is bonded in a 8-coord... | Ba2Tb2MgTi2Cu2O11 | null |
mp-2230291 | P1
5.69604907 5.69604907 9.43918854
90 90 90
K 1 0.75000000 0.25000000 0.05479749
K 1 0.25000000 0.75000000 0.05479749
Na 1 0.25000000 0.25000000 0.84477657
Na 1 0.75000000 0.75000000 0.23028286
Pr 1 0.25000000 0.75000000 0.47153584
Pr 1 0.75000000 0.25000000 0.47153584
Mg 1 0.25000000 0.25000000 0.59585301
Nb 1 0.7500... | 0.240212 | -2.650861 | false | 0 | true | 4.294691 | null | null | null | K₂Na₂MgPr₂Nb₂O₁₀ crystallizes in the tetragonal P4mm space group. K¹⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.85-3.17 Å. There are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a distorted single-bond geometry to one Mg²⁺ ... | K2Na2Pr2MgNb2O10 | null |
mp-2230401 | P1
5.67693801 5.67693801 9.41965381
90 90 90
K 1 0.25000000 0.75000000 0.94747016
K 1 0.75000000 0.25000000 0.94747016
Na 1 0.25000000 0.25000000 0.76924320
Na 1 0.75000000 0.75000000 0.15574980
Nd 1 0.25000000 0.75000000 0.52848031
Nd 1 0.75000000 0.25000000 0.52848031
Mg 1 0.75000000 0.75000000 0.40465498
Nb 1 0.2500... | 0.245698 | -2.658045 | false | 0 | true | 4.317428 | null | null | null | K₂Na₂MgNd₂Nb₂O₁₀ crystallizes in the tetragonal P4mm space group. K¹⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.84-3.19 Å. There are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 5-coordinate geometry to five O²⁻ atoms. Th... | K2Na2Nd2MgNb2O10 | null |
mp-2230626 | P1
5.68395354 5.68395354 9.43779740
90 90 90
K 1 0.25000000 0.75000000 0.97045079
K 1 0.75000000 0.25000000 0.97045079
Na 1 0.75000000 0.75000000 0.15988858
Na 1 0.25000000 0.25000000 0.74601723
Eu 1 0.75000000 0.25000000 0.52597265
Eu 1 0.25000000 0.75000000 0.52597265
Mg 1 0.75000000 0.75000000 0.40055427
Nb 1 0.2500... | 0.163929 | -2.60798 | false | 0 | true | 3.77823 | null | null | null | K₂Na₂MgEu₂Nb₂O₁₀ crystallizes in the tetragonal P4mm space group. K¹⁺ is bonded in a distorted rectangular see-saw-like geometry to four O²⁻ atoms. There are two shorter (2.86 Å) and two longer (3.05 Å) K-O bond lengths. There are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a distorted single... | K2Na2Eu2MgNb2O10 | null |
mp-2231300 | P1
5.71619577 5.71619577 9.40403974
90 90 90
K 1 0.25000000 0.75000000 0.04971907
K 1 0.75000000 0.25000000 0.04971907
Na 1 0.75000000 0.75000000 0.22738692
Na 1 0.25000000 0.25000000 0.84217833
La 1 0.75000000 0.25000000 0.47199916
La 1 0.25000000 0.75000000 0.47199916
Mg 1 0.25000000 0.25000000 0.59508119
Nb 1 0.7500... | 0.237715 | -2.696587 | false | 0.2054 | false | 5.085239 | null | null | null | K₂Na₂MgLa₂Nb₂O₁₀ crystallizes in the tetragonal P4mm space group. K¹⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.86-3.19 Å. There are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 5-coordinate geometry to five O²⁻ atoms. Th... | K2Na2La2MgNb2O10 | null |
mp-2231484 | P1
5.64756111 5.64756111 9.38970983
90 90 90
K 1 0.25000000 0.75000000 0.94928402
K 1 0.75000000 0.25000000 0.94928402
Na 1 0.75000000 0.75000000 0.15646565
Na 1 0.25000000 0.25000000 0.76937591
Sm 1 0.75000000 0.25000000 0.52890763
Sm 1 0.25000000 0.75000000 0.52890763
Mg 1 0.75000000 0.75000000 0.40581475
Nb 1 0.2500... | 0.252098 | -2.665043 | false | 0 | true | 4.351844 | null | null | null | K₂Na₂MgSm₂Nb₂O₁₀ crystallizes in the tetragonal P4mm space group. K¹⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.83-3.22 Å. There are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a distorted single-bond geometry to one Mg²⁺ ... | K2Na2Sm2MgNb2O10 | null |
mp-2232641 | P1
3.98720400 3.97519800 18.37306700
90 90 90
Sr 1 0.25000000 0.25000000 0.75471400
Sr 1 0.75000000 0.75000000 0.21509400
Sr 1 0.25000000 0.25000000 0.55562700
Sr 1 0.75000000 0.75000000 0.41209200
Mg 1 0.25000000 0.25000000 0.93097700
V 1 0.75000000 0.75000000 0.65700800
V 1 0.25000000 0.25000000 0.31772600
Fe 1 0.250... | 0.349205 | -1.808864 | false | 0 | true | 4.339815 | null | null | null | Sr₄MgV₂Fe₂(AsO₃)₂ crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Sr₄MgV₂Fe₂(AsO₃)₂ sheet oriented in the (0, 0, 1) direction. There are four inequivalent Sr²⁺ sites. In the first Sr²⁺ site, Sr²⁺ is bonded in a 4-coordinate geometry to four O²⁻ atoms. All Sr-O bon... | Sr4MgV2Fe2(AsO3)2 | null |
mp-2239848 | P1
3.94113716 3.94122315 9.44867661
90.0292 90.0307 90.0103
Ba 1 0.99993200 0.99993400 0.04814500
Y 1 0.00024100 0.00022800 0.41073000
Mg 1 0.99990100 0.99990700 0.70396200
Ti 1 0.50001600 0.50001800 0.73667900
Cu 1 0.50005300 0.50005100 0.27985300
O 1 0.99991800 0.49978700 0.62664100
O 1 0.49977700 0.99992700 0.626625... | 0.693217 | -2.383482 | false | 0 | true | 5.318713 | null | null | null | BaMgYTiCuO₅ crystallizes in the tetragonal P4mm space group. Ba²⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. All Ba-O bond lengths are 2.99 Å. Mg²⁺ is bonded in a distorted see-saw-like geometry to four equivalent O²⁻ atoms. All Mg-O bond lengths are 2.10 Å. Y³⁺ is bonded in a 8-coordinate geometry to eig... | BaYMgTiCuO5 | null |
mp-2240198 | P1
3.91698464 3.91698764 10.80566961
90 90 90
Ba 1 0.00000000 -0.00000000 0.86837179
Y 1 0.00000000 -0.00000000 0.52214599
Mg 1 -0.00000000 -0.00000000 0.25181504
Co 1 0.49999900 0.49999900 0.67555804
Cu 1 0.49999900 0.49999900 0.33570105
O 1 0.00000000 0.49999900 0.62392117
O 1 0.49999900 -0.00000000 0.62392017
O 1 -0... | 0.432108 | -2.1187 | false | 0 | true | 3.537091 | null | null | null | BaMgYCoCuO₅ crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one BaMgYCoCuO₅ sheet oriented in the (0, 0, 1) direction. Ba²⁺ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O²⁻ atoms. All Ba-O bond lengths are 2.77 Å. Mg²⁺ is bonded to four ... | BaYMgCoCuO5 | null |
mp-2241433 | P1
3.94772637 3.94768519 18.87978566
90 90 90
Sr 1 0.75000000 0.75000000 0.25491507
Sr 1 0.25000000 0.25000000 0.78373999
Sr 1 0.75000000 0.75000000 0.44917241
Sr 1 0.25000000 0.25000000 0.58997090
Mg 1 0.75000000 0.75000000 0.06007423
Mn 1 0.25000000 0.25000000 0.35090072
Mn 1 0.75000000 0.75000000 0.68509117
Cu 1 0.7... | 0.281742 | -2.008526 | false | 0 | true | 3.833571 | null | null | null | Sr₄MgMn₂Cu₂(SO₃)₂ crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Sr₄MgMn₂Cu₂(SO₃)₂ sheet oriented in the (0, 0, 1) direction. There are four inequivalent Sr²⁺ sites. In the first Sr²⁺ site, Sr²⁺ is bonded in a 4-coordinate geometry to four equivalent O²⁻ atoms. All... | Sr4MgMn2Cu2(SO3)2 | null |
mp-2242083 | P1
3.89110945 3.89114588 11.94021322
89.9981 89.9946 90.0212
Ba 1 0.00003457 0.00001352 0.09253353
Y 1 0.99997462 0.99998430 0.40555883
Mg 1 0.49993943 0.49997108 0.53712775
Cu 1 0.49999913 0.50000140 0.25855711
Bi 1 0.50012086 0.50005269 0.83988002
O 1 0.99994580 0.49997641 0.50199276
O 1 0.49994258 0.99997480 0.50199... | 0.304288 | -2.321633 | false | 0 | true | 2.822246 | null | null | null | BaMgYCuBiO₅ crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one BaMgYCuBiO₅ sheet oriented in the (0, 0, 1) direction. Ba²⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are four shorter (2.76 Å) and four longer (2.90 Å) Ba-O bond lengths. Mg²⁺ is bonde... | BaYMgCuBiO5 | null |
mp-721094 | P1
3.94628810 3.94601481 39.09871600
90.0267 90.0036 90.0002
Na 1 0.99999296 0.99998109 0.00032133
Na 1 0.00001189 0.00003348 0.20024987
Na 1 0.00000237 0.00002386 0.40068004
Na 1 0.00000393 0.99998389 0.60289684
Na 1 0.00000399 0.00001895 0.90150227
Ca 1 0.00000436 0.00007055 0.69411921
Ca 1 0.99999589 0.00005467 0.79... | 0.040695 | -3.28653 | false | 0 | true | 5.264778 | null | null | null | Na₅Ca₂Ce₃Ti₈Nb₂O₃₀ is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. There are five inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded to twelve O²⁻ atoms to form NaO₁₂ cuboctahedra that share corners with four equivalent CeO₁₂ cuboctahedra, corners with eight Na... | Na5Ca2Ce3Ti8Nb2O30 | null |
mp-1195233 | P1
7.55432200 9.30669980 13.97318333
77.5953 76.6026 68.0395
Al 1 0.23643700 0.55454700 0.95102400
Al 1 0.33219700 0.11169600 0.44869600
Zn 1 0.64937100 0.51384300 0.56505100
Zn 1 0.62501500 0.94750000 0.08870000
B 1 0.00478300 0.37345800 0.90866700
B 1 0.67853900 0.39586800 0.89437400
B 1 0.96333500 0.17484700 0.82509... | 0.038525 | -1.206286 | false | 4.5107 | false | -0.424253 | null | null | null | Al(BO₂)₅ZnH₂₀(CN)₅ crystallizes in the triclinic P1 space group. The structure consists of two ZnH₂₀(CN)₅ clusters inside a Al(BO₂)₅ framework. In one of the ZnH₂₀(CN)₅ clusters, Zn²⁺ is bonded in a trigonal bipyramidal geometry to five N³⁻ atoms. There are a spread of Zn-N bond distances ranging from 2.09-2.20 Å. Ther... | AlZnB5H20C5(NO2)5 | null |
mp-1198245 | P1
9.79000700 10.19585712 12.79495422
71.7179 68.4568 87.4983
Ga 1 0.99199300 0.68885900 0.21888400
Si 1 0.55931000 0.22511500 0.87003700
Si 1 0.35410400 0.55911700 0.81458700
Si 1 0.65154200 0.61163000 0.85094500
Si 1 0.54980900 0.08728200 0.27394500
Si 1 0.27999100 0.28889900 0.46820000
Si 1 0.11562600 0.07653200 0.4... | 0.132701 | -0.273622 | false | 1.3898 | false | 0.198285 | null | null | null | Si₆BiH₅₄(C₉N₂)₂GaCl₄ is Indium-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one GaCl₄ cluster and one Si₆BiH₅₄(C₉N₂)₂ cluster. In the GaCl₄ cluster, Ga is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Ga-Cl bond distanc... | GaSi6BiH54C18(NCl)4 | null |
mp-1200090 | P1
5.54538500 7.27996428 14.72483025
92.1321 95.5213 90.4457
Na 1 0.37616100 0.12427400 0.44207400
Na 1 0.87362900 0.38526200 0.44159100
Na 1 0.38194600 0.65236400 0.43990500
Na 1 0.16912200 0.87103300 0.19680700
Na 1 0.69075000 0.37993800 0.07803800
Na 1 0.57649600 0.88753100 0.67533700
Na 1 0.04212300 0.86491300 0.83... | 0.243859 | -2.328337 | false | 0.2798 | false | 0.676854 | null | null | null | Na₇TiNb₂Si₄P₂O₂₅F(O₂)₂ is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure consists of four O₂ clusters inside a Na₇TiNb₂Si₄P₂O₂₅F framework. In each O₂ cluster, O is bonded in a 1-coordinate geometry to atoms. In the Na₇TiNb₂Si₄P₂O₂₅F framework, there are seven inequivalent... | Na7TiNb2Si4P2O29F | null |
mp-1202345 | P1
11.08558530 11.12365521 11.08958385
90.0771 89.9616 90.0433
Na 1 0.18547142 0.32679339 0.50613708
Na 1 0.18516530 0.99871914 0.47985209
Na 1 0.51049238 0.32522396 0.48187625
Na 1 0.18614839 0.67406563 0.15500200
Na 1 0.18698444 0.65223058 0.83041423
Na 1 0.85916904 0.00102867 0.15450458
Na 1 0.51040092 0.67341893 0.... | 0.014665 | -2.970776 | false | 0.3047 | false | 1.914538 | null | null | null | Na₆Li₂Y₃Zr₃P₆(CO₁₇)₂ crystallizes in the triclinic P1 space group. There are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na-O bond distances ranging from 2.45-2.82 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to ... | Na6Li2Y3Zr3P6(CO17)2 | null |
mp-1220956 | P1
5.59540900 7.14603259 18.24198815
90.2188 94.5396 90.1649
Na 1 0.63258800 0.61061300 0.42682600
Na 1 0.87465000 0.61633100 0.06779200
Na 1 0.36887500 0.38520400 0.56874800
Na 1 0.13161400 0.38933200 0.92705000
Na 1 0.74528500 0.84125500 0.24991400
Na 1 0.24522600 0.15953500 0.75308300
Na 1 0.25441700 0.60904200 0.25... | 0.038146 | -3.070783 | false | 1.2426 | false | 4.133309 | null | null | null | Na₈Zr₃Ti₃Mn₂Si₈(O₁₇F)₂ is Esseneite-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are a spread of Na-O bond distances ranging from 2.29-2.93 Å. In the second Na¹⁺ s... | Na8Zr3Ti3Mn2Si8(O17F)2 | null |
mp-1221134 | P1
5.33283900 9.98113284 10.36892942
61.3574 82.8771 75.1884
Na 1 0.00381300 0.49587200 0.99283200
Ca 1 0.49782000 0.27605300 0.44865800
Ca 1 0.51034000 0.70818100 0.56184500
Mg 1 0.50095500 0.09258300 0.82138000
Mg 1 0.49995400 0.91210600 0.17733700
Mg 1 0.99563200 0.00231500 0.99835800
Mg 1 0.99675200 0.17918900 0.64... | 0.000092 | -3.323497 | false | 4.6631 | false | 2.451372 | null | null | null | NaCa₂Mg₅AlSi₇(O₁₁F)₂ is Esseneite-derived structured and crystallizes in the triclinic P1 space group. Na¹⁺ is bonded in a 2-coordinate geometry to two O²⁻ atoms. There is one shorter (2.35 Å) and one longer (2.52 Å) Na-O bond length. There are two inequivalent Ca²⁺ sites. In the first Ca²⁺ site, Ca²⁺ is bonded in a 8-... | NaCa2Mg5AlSi7(O11F)2 | null |
mp-1221508 | P1
5.51439786 7.16920290 14.36366309
92.4571 95.4317 90.8117
Na 1 0.48811806 0.73855243 0.49899131
Na 1 0.49762112 0.26232837 0.49582696
Na 1 0.75522520 0.76319846 0.91966764
Na 1 0.24469455 0.23893618 0.07981176
Na 1 0.81808761 0.52019884 0.09959510
Na 1 0.18315803 0.48006219 0.90006602
Na 1 0.28951177 0.50878072 0.26... | 0 | -2.854483 | true | 2.5924 | false | 1.431815 | null | null | null | Na₁₁TiNb₂Si₄P₂O₂₅F is Esseneite-derived structured and crystallizes in the triclinic P1 space group. There are eleven inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded to five O²⁻ and one F¹⁻ atom to form distorted NaO₅F octahedra that share a cornercorner with one NaO₈ hexagonal bipyramid, corners with ... | Na11TiNb2Si4P2O25F | null |
mp-1223435 | P1
5.31987700 10.10378806 10.39431821
60.9295 82.9431 75.3593
K 1 0.97494600 0.51387500 0.99847100
Na 1 0.50000000 0.72338900 0.55287900
Ca 1 0.50000000 0.27640400 0.44664600
Mg 1 0.49982700 0.90935400 0.18192300
Mg 1 0.49972700 0.08913100 0.82261200
Mg 1 0.00012300 0.81841600 0.36325900
Mg 1 0.00005500 0.17755700 0.64... | 0 | -3.261503 | true | 4.6631 | false | 2.424273 | null | null | null | KNaCaMg₅Si₈O₂₂F₂ is Esseneite-derived structured and crystallizes in the triclinic P1 space group. K¹⁺ is bonded in a 10-coordinate geometry to ten O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.61-3.32 Å. Na¹⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are a spread of Na-O bond ... | KNaCaMg5Si8(O11F)2 | null |
mp-1223590 | P1
5.55972907 5.55562579 10.70177130
84.9472 84.7132 119.876
K 1 0.49363100 0.48963200 0.02496300
Mg 1 0.33123400 0.67243900 0.49409000
Mn 1 0.99747000 0.99523200 0.48978300
Mn 1 0.67837300 0.34067000 0.48980400
Al 1 0.09560600 0.75742200 0.22391900
Ge 1 0.75721500 0.08930300 0.21922800
Ge 1 0.91399600 0.24386500 0.773... | 0.003268 | -2.575524 | false | 1.9956 | false | 1.25752 | 119.35003662109375 | 72.42105865478516 | null | KMgMn₂AlGe₃(O₅F)₂ crystallizes in the triclinic P1 space group. K¹⁺ is bonded to six O²⁻ atoms to form distorted KO₆ octahedra that share corners with three equivalent AlO₄ tetrahedra and corners with nine GeO₄ tetrahedra. There are a spread of K-O bond distances ranging from 2.78-3.11 Å. Mg²⁺ is bonded to four O²⁻ and... | KMgMn2AlGe3(O5F)2 | null |
mp-1223617 | P1
5.37926654 18.62923218 10.69506866
90.4581 80.0312 90.0484
K 1 0.99424000 0.24877100 0.02407500
K 1 0.49442600 0.49871700 0.02421500
K 1 0.99433900 0.74926600 0.02414800
K 1 0.49427300 0.99924900 0.02402700
Mg 1 0.50415200 0.08441900 0.49484000
Mg 1 0.00420800 0.33423200 0.49486300
Mg 1 0.50401000 0.58431800 0.49476... | 0.000583 | -2.807952 | false | 3.0954 | false | 2.696915 | null | null | null | KMg₂FeAlSi₃(HO₆)₂ crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one KMg₂FeAlSi₃(HO₆)₂ sheet oriented in the (0, 1, 0) direction. There are three inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 3-coordinate geometry to three O²⁻ atoms. All K-O bond lengt... | KMg2AlFeSi3(HO6)2 | null |
mp-1223630 | P1
5.38969300 7.13454710 10.90698580
108.992 96.1619 89.9904
K 1 0.73820400 0.71906900 0.43633400
Ba 1 0.25968900 0.27922900 0.55677400
Na 1 0.00115500 0.00202300 0.00140700
Na 1 0.50054300 0.74399200 0.00061800
Ti 1 0.29840700 0.86542200 0.71592100
Ti 1 0.70065800 0.14980400 0.28296600
Ti 1 0.00176500 0.50349300 0.001... | 0.004916 | -3.084584 | false | 2.6507 | false | 1.951659 | null | null | null | KNa₂BaTi₃Fe(Si₂O₉)₂ crystallizes in the triclinic P1 space group. K¹⁺ is bonded in a 10-coordinate geometry to ten O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.78-3.10 Å. There are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded to six O²⁻ atoms to form NaO₆ octahedra that shar... | KBaNa2Ti3Fe(Si2O9)2 | null |
mp-1223878 | P1
5.16897669 8.20631793 8.34446289
86.3082 80.6835 86.5193
K 1 0.27739200 0.17255400 0.38245300
K 1 0.72453700 0.82648300 0.61683000
Al 1 0.73278500 0.30348700 0.69194600
Fe 1 0.26810900 0.69423600 0.31029000
B 1 0.87823800 0.23332400 0.05283000
B 1 0.12402000 0.76899300 0.94370800
P 1 0.77969000 0.43550200 0.31666400... | 0.006358 | -2.607766 | false | 2.8099 | false | 1.11038 | null | null | null | K₂FeAlB₂P₄(HO₉)₂ crystallizes in the triclinic P1 space group. There are two inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 10-coordinate geometry to ten O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.80-3.23 Å. In the second K¹⁺ site, K¹⁺ is bonded in a 10-coordinate geometry to ... | K2AlFeB2P4(HO9)2 | null |
mp-1225303 | P1
6.36460075 10.94173084 13.20351923
90.776 90.7462 89.8583
K 1 0.73875400 0.11894400 0.61595000
Fe 1 0.02846900 0.40798600 0.62016400
Fe 1 0.98374000 0.92363000 0.38103200
Fe 1 0.52725700 0.90976800 0.87426200
Fe 1 0.47417100 0.41276400 0.12697300
Fe 1 0.27089500 0.16192000 0.74428400
Fe 1 0.73213900 0.66769400 0.254... | 0.197117 | -1.74121 | false | 1.1171 | false | 2.123164 | null | null | null | KFe₈P₈N₅H₈(O₄F)₈(NH₄)₂ crystallizes in the triclinic P1 space group. The structure consists of two NH₄ clusters inside a KFe₈P₈N₅H₈(O₄F)₈ framework. In each NH₄ cluster, N is bonded in a tetrahedral geometry to four H atoms. There are a spread of N-H bond distances ranging from 1.03-1.05 Å. There are four inequivalent ... | KFe8P8H16N7(O4F)8 | null |
mp-1227900 | P1
5.30747500 5.31822056 10.29598424
95.5599 94.6606 119.826
Ba 1 0.99110400 0.99139900 0.97350500
Li 1 0.49228900 0.49894500 0.50575800
Mg 1 0.16811300 0.83495800 0.50295400
Mg 1 0.83901900 0.17056400 0.50215100
Al 1 0.25840800 0.59165100 0.76753400
Si 1 0.59571500 0.25916700 0.77855100
Si 1 0.74195600 0.40817400 0.22... | 0.015827 | -3.354285 | false | 0 | true | 6.406294 | 143.92514038085938 | 95.15318298339844 | null | LiBaMg₂AlSi₃(O₅F)₂ crystallizes in the triclinic P1 space group. Li¹⁺ is bonded to four O²⁻ and two F¹⁻ atoms to form LiO₄F₂ octahedra that share a cornercorner with one AlO₄ tetrahedra, corners with three SiO₄ tetrahedra, and edges with six MgO₄F₂ octahedra. There are a spread of Li-O bond distances ranging from 2.00... | BaLiMg2AlSi3(O5F)2 | null |
mp-1229246 | P1
9.48432246 10.02675869 11.50478652
94.3341 96.9446 97.7827
B 1 0.86036700 0.82643500 0.18192300
B 1 0.14063900 0.17380800 0.81838100
P 1 0.73996300 0.79213200 0.64355100
P 1 0.26306400 0.19984100 0.36076400
P 1 0.42875400 0.69471800 0.75148800
P 1 0.56273200 0.31003000 0.25153000
P 1 0.68892000 0.45536200 0.70900700... | 0.071368 | -0.603202 | false | 1.0734 | false | 0.699018 | null | null | null | Ir₂C₉P₃H₂₉O(P(CH₃)₃)₃(BF₄)₂(H₂O)₂ is Indium-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two BF₄ clusters, two H₂O clusters, one Ir₂C₉P₃H₂₉O cluster, and three P(CH₃)₃ clusters. In each BF₄ cluster, B is bonded in a tetrahedral geometry to four F... | B2P6H60Ir2C18O3F8 | null |
mp-1235507 | P1
3.94781620 4.34958629 12.29871755
85.0098 87.7405 87.9358
Ba 1 0.51040600 0.57764000 0.81299100
Sr 1 0.45666600 0.48331000 0.22036500
Li 1 0.24363200 0.17017700 0.45594300
Nd 1 0.61284900 0.62603100 0.52304100
Tl 1 0.98230200 0.07418900 0.01199500
Cu 1 0.03311100 0.10084100 0.65490900
Cu 1 0.93567600 0.94377300 0.32... | 0.177086 | -2.038732 | false | 0 | true | 3.747433 | null | null | null | LiBaSrNdCu₂TlO₇ crystallizes in the triclinic P1 space group. Li¹⁺ is bonded in a 3-coordinate geometry to three O²⁻ atoms. There are two shorter (1.84 Å) and one longer (2.11 Å) Li-O bond length. Ba²⁺ is bonded in a 7-coordinate geometry to seven O²⁻ atoms. There are a spread of Ba-O bond distances ranging from 2.63-3... | BaSrLiNdTlCu2O7 | null |
mp-1235732 | P1
3.94145299 3.97504466 13.39723061
83.041 96.2883 90.6289
Ba 1 0.52434500 0.48194300 0.78739000
Sr 1 0.65272600 0.38093900 0.16958600
Li 1 0.24013500 0.77316700 0.30344500
Nd 1 0.42754500 0.59045200 0.51152400
Tl 1 0.09496500 0.97388800 0.98998400
Cu 1 0.96849300 0.04386300 0.62948400
Cu 1 0.87053700 0.15350100 0.392... | 0.094378 | -2.12144 | false | 0 | true | 4.18213 | null | null | null | LiBaSrNdCu₂TlO₇ crystallizes in the triclinic P1 space group. Li¹⁺ is bonded in a 5-coordinate geometry to five O²⁻ atoms. There are a spread of Li-O bond distances ranging from 1.90-2.63 Å. Ba²⁺ is bonded in a 9-coordinate geometry to nine O²⁻ atoms. There are a spread of Ba-O bond distances ranging from 2.79-2.99 Å. ... | BaSrLiNdTlCu2O7 | null |
mp-561052 | P1
5.49723400 7.21002449 15.00263077
98.8255 94.7621 89.9789
Ba 1 0.41617900 0.16946800 0.61747300
Ba 1 0.93229400 0.70678700 0.70495500
Ba 1 0.00260600 0.99440100 0.01815000
Ba 1 0.48247900 0.45745200 0.93040200
Na 1 0.70911200 0.57852200 0.31815200
Na 1 0.20821700 0.31574200 0.31808600
Ca 1 0.21060500 0.85742500 0.31... | 0.020343 | -3.12307 | false | 2.1206 | false | 2.730625 | null | null | null | Na₂Ba₄CaTi₃Si₄(SO₁₃)₂ crystallizes in the triclinic P1 space group. There are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded to six O²⁻ atoms to form NaO₆ octahedra that share corners with four SiO₄ tetrahedra, corners with two TiO₅ trigonal bipyramids, edges with two equivalent NaO₆ octahedra, edg... | Ba4Na2CaTi3Si4(SO13)2 | null |
mp-707491 | P1
16.50933300 16.50933300 5.90155700
90 90 90
Re 1 0.18030700 0.02798100 0.46869500
Re 1 0.68030700 0.47201900 0.53130500
Re 1 0.81969300 0.97201900 0.46869500
Re 1 0.31969300 0.52798100 0.53130500
Re 1 0.02798100 0.81969300 0.53130500
Re 1 0.52798100 0.68030700 0.46869500
Re 1 0.97201900 0.18030700 0.53130500
Re 1 0.... | 0.052869 | -1.521855 | false | 2.3957 | false | 1.306846 | null | null | null | Re₆Pb₃C₂H₁₂S₂(N₂O₁₃)₂ crystallizes in the tetragonal P̅42₁m space group. There are two inequivalent Re⁷⁺ sites. In the first Re⁷⁺ site, Re⁷⁺ is bonded in a tetrahedral geometry to four O²⁻ atoms. There are two shorter (1.75 Å) and two longer (1.76 Å) Re-O bond lengths. In the second Re⁷⁺ site, Re⁷⁺ is bonded in a tetra... | Re6H12Pb3C2S2(N2O13)2 | null |
mp-1199737 | P1
9.98342500 9.98342500 13.23788400
90 90 90
K 1 0.50000000 0.50000000 0.74746400
K 1 0.00000000 0.00000000 0.75253600
K 1 0.50000000 0.50000000 0.25253600
K 1 0.00000000 0.00000000 0.24746400
K 1 0.70791800 0.72413700 0.55773900
K 1 0.20791800 0.77586300 0.94226100
K 1 0.29208200 0.27586300 0.55773900
K 1 0.79208200 ... | 0.004206 | -2.865288 | false | 4.5193 | false | 0.413688 | null | null | null | K₆Al₄BSi₆H₄O₂₄Cl crystallizes in the tetragonal P̅42₁c space group. There are two inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 9-coordinate geometry to eight O²⁻ and one Cl¹⁻ atom. There are a spread of K-O bond distances ranging from 2.81-3.14 Å. The K-Cl bond length is 3.28 Å. In the second K¹⁺ s... | K6Al4Si6BH4ClO24 | null |
mp-1195311 | P1
5.74327500 8.99215900 10.17083274
65.5938 90 90
Ca 1 0.75000000 0.23818800 0.15221200
Ca 1 0.25000000 0.76181200 0.84778800
La 1 0.75000000 0.40637000 0.42796200
La 1 0.25000000 0.59363000 0.57203800
Mg 1 0.25000000 0.70397500 0.20918300
Mg 1 0.75000000 0.29602500 0.79081700
Al 1 0.00000000 0.00000000 0.00000000
Al ... | 0.002804 | -3.319122 | false | 4.4467 | false | 4.072342 | null | null | null | CaMgLaAl₂Si₃HO₁₃ crystallizes in the monoclinic P2₁/m space group. Ca²⁺ is bonded in a 6-coordinate geometry to six O²⁻ atoms. There are a spread of Ca-O bond distances ranging from 2.36-2.56 Å. Mg²⁺ is bonded to six O²⁻ atoms to form MgO₆ octahedra that share corners with five SiO₄ tetrahedra and edges with two equiva... | CaLaMgAl2Si3HO13 | null |
mp-1198212 | P1
12.00663900 15.89541000 12.08712527
90 113.254 90
Cs 1 0.04187800 0.75000000 0.09591000
Cs 1 0.95812200 0.25000000 0.90409000
Mo 1 0.97275100 0.84050600 0.55697500
Mo 1 0.02724900 0.34050600 0.44302500
Mo 1 0.02724900 0.15949400 0.44302500
Mo 1 0.97275100 0.65949400 0.55697500
H 1 0.16790000 0.99378700 0.21147300
H ... | 0.258611 | -1.749254 | false | 2.2331 | false | 0.453713 | null | null | null | CsMo₂H₂(SO₃)₇(CF₃)₇ crystallizes in the monoclinic P2₁/m space group. The structure is two-dimensional and consists of fourteen CF₃ clusters and one CsMo₂H₂(SO₃)₇ sheet oriented in the (1, 0, 0) direction. In each CF₃ cluster, C⁴⁺ is bonded in a trigonal non-coplanar geometry to three F¹⁻ atoms. All C-F bond lengths ar... | CsMo2H2C7S7(OF)21 | null |
mp-1202925 | P1
14.48053000 7.06909200 10.04084583
74.9011 90 90
Sb 1 0.36127000 0.66026000 0.72716700
Sb 1 0.86127000 0.33974000 0.27283300
Sb 1 0.63873000 0.33974000 0.27283300
Sb 1 0.13873000 0.66026000 0.72716700
H 1 0.31151200 0.13248300 0.66040800
H 1 0.81151200 0.86751700 0.33959200
H 1 0.68848800 0.86751700 0.33959200
H 1 0... | 0.28818 | -1.178637 | false | 2.6963 | false | -1.934952 | null | null | null | CH₃CSb₂H₂SO₅Cl₆CF₃ is Indium-derived structured and crystallizes in the monoclinic P2₁/m space group. The structure is zero-dimensional and consists of two CF₃ clusters, two CH₃ clusters, and two CSb₂H₂SO₅Cl₆ clusters. In each CF₃ cluster, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F¹⁻ atoms. All C-... | Sb2H5C3SCl6O5F3 | null |
mp-1210199 | P1
7.29954100 5.59397200 6.95704572
71.4202 90 90
Na 1 0.25000000 0.97110300 0.54175700
Na 1 0.75000000 0.02889700 0.45824300
Ca 1 0.50000000 0.00000000 0.00000000
Ca 1 0.00000000 0.00000000 0.00000000
Al 1 0.50000000 0.50000000 0.50000000
Al 1 0.00000000 0.50000000 0.50000000
P 1 0.25000000 0.46396800 0.13438200
P 1 0... | 0 | -3.078919 | true | 5.3734 | false | 1.520929 | null | null | null | NaCaAlPHO₅F₂ crystallizes in the monoclinic P2₁/m space group. Na¹⁺ is bonded in a 5-coordinate geometry to one O²⁻ and four equivalent F¹⁻ atoms. The Na-O bond length is 2.41 Å. There are two shorter (2.34 Å) and two longer (2.49 Å) Na-F bond lengths. Ca²⁺ is bonded to four O²⁻ and two equivalent F¹⁻ atoms to form CaO... | NaCaAlPHO5F2 | null |
mp-707176 | P1
10.78899100 5.53061400 9.58467900
74.4493 90 90
Na 1 0.25000000 0.79301300 0.68647900
Na 1 0.75000000 0.20698700 0.31352100
Ca 1 0.91592400 0.76160300 0.14342900
Ca 1 0.41592400 0.23839700 0.85657100
Ca 1 0.08407600 0.23839700 0.85657100
Ca 1 0.58407600 0.76160300 0.14342900
Al 1 0.09460700 0.22846300 0.25806400
Al ... | 0.003148 | -2.813822 | false | 5.6348 | false | 1.543357 | null | null | null | NaCa₂Al₂P₂H₅O₁₁F₄ crystallizes in the monoclinic P2₁/m space group. Na¹⁺ is bonded in a 5-coordinate geometry to three O²⁻ and two equivalent F¹⁻ atoms. There are a spread of Na-O bond distances ranging from 2.42-2.51 Å. Both Na-F bond lengths are 2.20 Å. Ca²⁺ is bonded in a 8-coordinate geometry to five O²⁻ and three ... | NaCa2Al2P2H5O11F4 | null |
mp-1106319 | P1
10.02416114 10.02416114 7.15857329
70.1257 70.1257 119.694
Cd 1 0.33566100 0.96044700 0.44640300
Cd 1 0.96044700 0.33566100 0.94640300
C 1 0.85226900 0.22080800 0.58468600
C 1 0.22080800 0.85226900 0.08468600
S 1 0.75767100 0.09969600 0.49082600
S 1 0.09969600 0.75767100 0.99082600
Br 1 0.33502700 0.67517700 0.58936... | 0.704996 | -0.046906 | false | 0.3846 | false | -1.290986 | null | null | null | CdCNSOBr₂N₂ crystallizes in the monoclinic Cc space group. The structure consists of four N₂ clusters inside a CdCNSOBr₂ framework. In each N₂ cluster, there are two inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one N atom. The N-N bond length is 1.11 Å. In the second N site, N is ... | CdCSBr2N3O | null |
mp-1191775 | P1
4.68496201 4.68496201 12.87528850
89.9587 89.9587 122.55
B 1 0.57437100 0.25492200 0.69151800
B 1 0.25492200 0.57437100 0.19151800
As 1 0.90503500 0.93909400 0.77273200
As 1 0.93909400 0.90503500 0.27273200
H 1 0.80766700 0.28239600 0.96075500
H 1 0.28239600 0.80766700 0.46075500
H 1 0.78190300 0.62263200 0.98677100... | 0.046418 | -1.610906 | false | 4.3662 | false | -0.81696 | null | null | null | NH₄BAsO₄F crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of four NH₄ clusters and two BAsO₄F sheets oriented in the (0, 0, 1) direction. In each NH₄ cluster, N³⁻ is bonded in a tetrahedral geometry to four H¹⁺ atoms. There are a spread of N-H bond distances ranging from 1.0... | BAsH4NO4F | null |
mp-1193627 | P1
4.67895045 4.67895045 14.38470346
89.9729 89.9729 120.136
Na 1 0.11318100 0.11656200 0.36453000
Na 1 0.11656200 0.11318100 0.86453000
Ca 1 0.11155900 0.09619200 0.61224500
Ca 1 0.09619200 0.11155900 0.11224500
Be 1 0.74931000 0.42739000 0.47444700
Be 1 0.42739000 0.74931000 0.97444700
Be 1 0.78404300 0.42343200 0.24... | 0.003619 | -3.089656 | false | 5.0458 | false | 1.070355 | null | null | null | NaCaBe₂B₂O₆F crystallizes in the monoclinic Cc space group. Na¹⁺ is bonded in a 6-coordinate geometry to four O²⁻ and two equivalent F¹⁻ atoms. There are a spread of Na-O bond distances ranging from 2.49-2.63 Å. There is one shorter (2.43 Å) and one longer (2.56 Å) Na-F bond length. Ca²⁺ is bonded to six O²⁻ atoms to f... | NaCaBe2B2O6F | null |
mp-1197532 | P1
12.44442849 12.44442849 6.56402248
75.0674 75.0674 126.588
Cd 1 0.95049400 0.04910600 0.50112200
Cd 1 0.04910600 0.95049400 0.00112200
Cd 1 0.86025600 0.13621800 0.01287400
Cd 1 0.13621800 0.86025600 0.51287400
H 1 0.64075500 0.32486100 0.65100700
H 1 0.32486100 0.64075500 0.15100700
H 1 0.78178000 0.51576500 0.5496... | 0.168162 | -0.795407 | false | 0.2324 | false | -1.317446 | null | null | null | ((CH₃)₂NH₂)₂(Cd₂H₂OCl₅)₂H₂O₂ crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four (CH₃)₂NH₂ clusters; four H₂O₂ clusters; and two Cd₂H₂OCl₅ ribbons oriented in the (0, 0, 1) direction. In each (CH₃)₂NH₂ cluster, C¹⁻ is bonded to one N³⁻ and three H¹⁺ atoms to form CH₃N te... | Cd2H11C2NCl5O2 | null |
mp-1198682 | P1
6.92883753 6.92883753 13.04399288
80.9853 80.9853 103.227
Ga 1 0.04430500 0.54161900 0.48630000
Ga 1 0.54161900 0.04430500 0.98630000
P 1 0.23571000 0.72341000 0.67809600
P 1 0.72341000 0.23571000 0.17809600
H 1 0.54790200 0.86899800 0.55296200
H 1 0.86899800 0.54790200 0.05296200
H 1 0.56170900 0.93729000 0.6786500... | 0 | -0.752713 | true | 4.9838 | false | -2.648943 | null | null | null | GaC₃PH₉OCl₃ is Indium-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four GaC₃PH₉OCl₃ clusters. Ga³⁺ is bonded to one O²⁻ and three Cl¹⁻ atoms to form GaCl₃O tetrahedra that share a cornercorner with one PC₃O tetrahedra. The Ga-O bond length is 1.88... | GaPH9C3Cl3O | null |
mp-1202406 | P1
9.40455904 9.40455904 14.25985015
72.7292 72.7292 59.4906
Ba 1 0.15246200 0.97969900 0.29263100
Ba 1 0.97969900 0.15246200 0.79263100
Ba 1 0.46652200 0.30827800 0.30514500
Ba 1 0.30827800 0.46652200 0.80514500
Ba 1 0.80748900 0.61466800 0.33522900
Ba 1 0.61466800 0.80748900 0.83522900
Na 1 0.08590400 0.22873600 0.50... | 0.441341 | -1.929348 | false | 0.0002 | false | -0.021744 | null | null | null | NaBa₃CaY(C₂O₇)₃ crystallizes in the monoclinic Cc space group. Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na-O bond distances ranging from 2.40-2.57 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spre... | Ba3NaCaY(C2O7)3 | null |
mp-1204234 | P1
5.65491063 5.65491063 13.11476696
92.9595 92.9595 105.861
Mn 1 0.73055900 0.65774300 0.24289300
Mn 1 0.65774300 0.73055900 0.74289300
P 1 0.33334000 0.04946700 0.27901400
P 1 0.04946700 0.33334000 0.77901400
P 1 0.83237600 0.55785700 0.50635400
P 1 0.55785700 0.83237600 0.00635400
H 1 0.52532800 0.88519500 0.4616730... | 0.098867 | -1.315221 | false | 4.3048 | false | 5.410029 | null | null | null | MnC₂P₂NH₉O₇ crystallizes in the monoclinic Cc space group. Mn²⁺ is bonded to six O²⁻ atoms to form MnO₆ octahedra that share corners with five PCO₃ tetrahedra. There are a spread of Mn-O bond distances ranging from 2.13-2.33 Å. There are two inequivalent C²⁻ sites. In the first C²⁻ site, C²⁻ is bonded to one P⁵⁺, one N... | MnP2H9C2NO7 | null |
mp-1212565 | P1
9.49199971 9.49199971 18.90366091
98.0539 98.0539 113.376
Na 1 0.89708040 0.96303250 0.80623626
Na 1 0.96303250 0.89708040 0.30623626
Na 1 0.73952247 0.67851016 0.98324253
Na 1 0.67851016 0.73952247 0.48324253
Ca 1 0.27444470 0.50378551 0.89584066
Ca 1 0.50378551 0.27444470 0.39584066
Zr 1 0.39530154 0.89358902 0.88... | 0.127246 | -3.095505 | false | 1.5226 | false | 0.973583 | null | null | null | Na₂CaZr₂Si₁₀HO₂₆ crystallizes in the monoclinic Cc space group. There are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 3-coordinate geometry to three O²⁻ atoms. There are a spread of Na-O bond distances ranging from 2.32-3.02 Å. In the second Na¹⁺ site, Na¹⁺ is bonded in a bent 120 degrees g... | Na2CaZr2Si10HO26 | null |
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