cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654330
title: Materials Data on Cs2ScAuBr6 by Materials Project

description: Cs2ScAuBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent ScBr6 octahedra, and faces with four equivalent AuBr6 octahedra. All Cs–Br bond lengths are 3.94 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.68 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.89 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Sc3+, and one Au1+ atom.
DOI: 10.17188/1654332
title: Materials Data on Li2FeS2 by Materials Project

description: Li2FeS2 is Ilmenite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing LiS4 trigonal pyramids. There are two shorter (2.43 Å) and two longer (2.49 Å) Li–S bond lengths. Fe2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Fe–S bond lengths are 2.27 Å. S2- is bonded to four equivalent Li1+ and two equivalent Fe2+ atoms to form a mixture of corner and edge-sharing SLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–33°.
DOI: 10.17188/1654333
title: Materials Data on Lu3Th by Materials Project

description: ThLu3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Lu atoms to form ThLu12 cuboctahedra that share corners with six equivalent ThLu12 cuboctahedra, corners with twelve equivalent LuLu8Th4 cuboctahedra, edges with eighteen equivalent LuLu8Th4 cuboctahedra, faces with eight equivalent ThLu12 cuboctahedra, and faces with twelve equivalent LuLu8Th4 cuboctahedra. There are six shorter (3.50 Å) and six longer (3.52 Å) Th–Lu bond lengths. Lu is bonded to four equivalent Th and eight equivalent Lu atoms to form LuLu8Th4 cuboctahedra that share corners with four equivalent ThLu12 cuboctahedra, corners with fourteen equivalent LuLu8Th4 cuboctahedra, edges with six equivalent ThLu12 cuboctahedra, edges with twelve equivalent LuLu8Th4 cuboctahedra, faces with four equivalent ThLu12 cuboctahedra, and faces with sixteen equivalent LuLu8Th4 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.49–3.53 Å.
DOI: 10.17188/1654334
title: Materials Data on MgGa4P6(HO3)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1654335
title: Materials Data on TaCr3(AgS4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1654336
title: Materials Data on Li2MnNi3O8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1654337
title: Materials Data on UCuBi2 by Materials Project

description: UCuBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded to four equivalent Cu and eight Bi atoms to form a mixture of distorted corner, edge, and face-sharing UCu4Bi8 cuboctahedra. All U–Cu bond lengths are 3.09 Å. There are four shorter (3.26 Å) and four longer (3.42 Å) U–Bi bond lengths. Cu is bonded in a distorted body-centered cubic geometry to four equivalent U and four equivalent Bi atoms. All Cu–Bi bond lengths are 2.83 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.23 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Cu atoms.
DOI: 10.17188/1654338
title: Materials Data on Na8PtO6 by Materials Project

description: Na8PtO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.92 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.58 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.54 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.56 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.52 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.78 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.91 Å. Pt4+ is bonded to six O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Pt–O bond distances ranging from 2.06–2.26 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Pt4+ atom to form ONa5Pt octahedra that share corners with five ONa5Pt octahedra and edges with five ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 1–25°. In the second O2- site, O2- is bonded in a 8-coordinate geometry to eight Na1+ atoms. In the third O2- site, O2- is bonded to four Na1+ and two equivalent Pt4+ atoms to form ONa4Pt2 octahedra that share corners with two equivalent ONa4Pt2 octahedra and edges with eight ONa5Pt octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to five Na1+ and one Pt4+ atom to form a mixture of edge and corner-sharing ONa5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–26°. In the fifth O2- site, O2- is bonded to five Na1+ and one Pt4+ atom to form a mixture of edge and corner-sharing ONa5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the sixth O2- site, O2- is bonded to five Na1+ and one Pt4+ atom to form a mixture of edge and corner-sharing ONa5Pt octahedra. The corner-sharing octahedra tilt angles range from 1–27°.
DOI: 10.17188/1654339
title: Materials Data on Ti3Zn22 by Materials Project

description: Ti3Zn22 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to fifteen Zn atoms. There are a spread of Ti–Zn bond distances ranging from 2.79–3.25 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to sixteen Zn atoms. There are a spread of Ti–Zn bond distances ranging from 2.86–3.11 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ti and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.12 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ti and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.71 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to two Ti and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.78 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to three Ti and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.43–2.83 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to two Ti and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.96 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to two Ti and nine Zn atoms. There are one shorter (2.62 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Ti and nine Zn atoms.
DOI: 10.17188/1654341
title: Materials Data on K2MoC2O9 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1654342
title: Materials Data on MgFe7(Ni3O8)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1654343
title: Materials Data on CuS4N by Materials Project

description: (CuS4)2N2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four ammonia molecules and two CuS4 ribbons oriented in the (1, 0, 0) direction. In each CuS4 ribbon, Cu3+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu3+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cu3+ and two S2- atoms. The S–S bond length is 2.18 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to two S2- atoms. The S–S bond length is 1.97 Å. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Cu3+ and one S2- atom.
DOI: 10.17188/1654344
title: Materials Data on Sc2ReB6 by Materials Project

description: Sc2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 10-coordinate geometry to fourteen B2- atoms. There are a spread of Sc–B bond distances ranging from 2.64–2.75 Å. In the second Sc3+ site, Sc3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing ScB12 cuboctahedra. There are a spread of Sc–B bond distances ranging from 2.49–2.52 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.30–2.34 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Sc3+ and three B2- atoms. There is two shorter (1.77 Å) and one longer (1.84 Å) B–B bond length. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Sc3+, two equivalent Re6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.74–1.80 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Sc3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.81 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Sc3+, two equivalent Re6+, and three B2- atoms. Both B–B bond lengths are 1.74 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Sc3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.79 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Sc3+, two equivalent Re6+, and three B2- atoms.
DOI: 10.17188/1654345
title: Materials Data on Li4CoO3F by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1654346
title: Materials Data on Ca10P6O25 by Materials Project

description: Ca10(PO4)6O crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.94 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.83 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.75 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.45 Å) Ca–O bond lengths. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.97 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.74 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded to three Ca2+ and one P5+ atom to form distorted edge-sharing OCa3P tetrahedra.
DOI: 10.17188/1654347
title: Materials Data on Ti(Si3Mo)2 by Materials Project

description: Ti(MoSi3)2 is Titanium Disilicide-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Ti4+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Ti–Si bond distances ranging from 2.56–2.77 Å. Mo2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Mo–Si bond distances ranging from 2.57–2.75 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to three equivalent Ti4+, two equivalent Mo2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.79 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to one Ti4+, four equivalent Mo2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.77 Å.
DOI: 10.17188/1654348
title: Materials Data on Mg14ZnC by Materials Project

description: Mg14ZnC crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with six equivalent MgMg10Zn2 cuboctahedra, edges with two equivalent ZnMg12 cuboctahedra, edges with eight MgMg10Zn2 cuboctahedra, faces with two equivalent ZnMg12 cuboctahedra, and faces with six MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.13 Å. Both Mg–Zn bond lengths are 3.09 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg atoms. There are four shorter (3.04 Å) and two longer (3.07 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with six equivalent MgMg10Zn2 cuboctahedra, edges with two equivalent ZnMg12 cuboctahedra, edges with eight MgMg10Zn2 cuboctahedra, faces with two equivalent ZnMg12 cuboctahedra, and faces with six MgMg10Zn2 cuboctahedra. There are two shorter (3.05 Å) and four longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Zn bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Zn, and one C atom. There are a spread of Mg–Mg bond distances ranging from 2.98–3.19 Å. The Mg–Zn bond length is 3.08 Å. The Mg–C bond length is 2.98 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Zn, and one C atom. Both Mg–Mg bond lengths are 3.09 Å. The Mg–Zn bond length is 3.08 Å. The Mg–C bond length is 2.98 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg10Zn2 cuboctahedra, faces with three equivalent ZnMg12 cuboctahedra, and faces with five MgMg10Zn2 cuboctahedra. Zn is bonded to twelve Mg atoms to form ZnMg12 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, edges with six MgMg10Zn2 cuboctahedra, and faces with twelve MgMg10Zn2 cuboctahedra. C is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1654349
title: Materials Data on VSO8 by Materials Project

description: VO2SO4O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four oxygen molecules and two VO2SO4 clusters. In each VO2SO4 cluster, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–1.90 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one V and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one V and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1654350
title: Materials Data on TmInPd by Materials Project

description: TmPdIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 11-coordinate geometry to five Pd and six In atoms. There are four shorter (3.01 Å) and one longer (3.14 Å) Tm–Pd bond lengths. There are two shorter (3.16 Å) and four longer (3.33 Å) Tm–In bond lengths. In the second Tm site, Tm is bonded in a 11-coordinate geometry to five Pd and six In atoms. There are four shorter (3.00 Å) and one longer (3.16 Å) Tm–Pd bond lengths. There are a spread of Tm–In bond distances ranging from 3.16–3.35 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Tm and six In atoms. There are two shorter (2.76 Å) and four longer (2.77 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Tm and three In atoms. There are one shorter (2.89 Å) and two longer (2.90 Å) Pd–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Tm and four Pd atoms. In the second In site, In is bonded in a 10-coordinate geometry to six Tm and four Pd atoms.
DOI: 10.17188/1654351
title: Materials Data on FeSeN by Materials Project

description: FeNSe crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one FeNSe sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.40 Å. N1- is bonded in a single-bond geometry to one Se2- atom. The N–Se bond length is 1.75 Å. Se2- is bonded in a 1-coordinate geometry to four equivalent Fe3+ and one N1- atom.
DOI: 10.17188/1654353
title: Materials Data on Rb3LiErV2O8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1654354
title: Materials Data on Ca5Sn3 by Materials Project

description: Ca5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Sn atoms to form a mixture of distorted edge, corner, and face-sharing CaSn5 trigonal bipyramids. There are a spread of Ca–Sn bond distances ranging from 3.20–3.44 Å. In the second Ca site, Ca is bonded in a square co-planar geometry to four equivalent Sn atoms. All Ca–Sn bond lengths are 3.21 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 2.89 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight equivalent Ca atoms.