cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708184
title: Materials Data on Cs2ZrMn(MoO4)4 by Materials Project

description: Cs2MnZr(MoO4)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six MoO4 tetrahedra, a faceface with one ZrO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of Cs–O bond distances ranging from 3.31–3.50 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. There are two shorter (2.08 Å) and four longer (2.12 Å) Zr–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent ZrO6 octahedra, and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. There are four shorter (2.16 Å) and two longer (2.18 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom.
DOI: 10.17188/1708185
title: Materials Data on Rb2MoO4 by Materials Project

description: Rb2MoO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- atom. The Rb–O bond length is 2.77 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.19 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom.
DOI: 10.17188/1708186
title: Materials Data on Sr3Sn3Au8 by Materials Project

description: Sr3Au8Sn3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to eleven Au and five Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.73 Å. There are a spread of Sr–Sn bond distances ranging from 3.38–3.69 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to twelve Au and four equivalent Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.28–3.82 Å. All Sr–Sn bond lengths are 3.76 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to four Sr, five Au, and three Sn atoms. There are a spread of Au–Au bond distances ranging from 2.84–3.07 Å. There are one shorter (2.88 Å) and two longer (3.09 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 10-coordinate geometry to four Sr, three Au, and three Sn atoms. The Au–Au bond length is 3.21 Å. There are two shorter (2.77 Å) and one longer (2.83 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to four Sr, four Au, and two Sn atoms. Both Au–Au bond lengths are 2.89 Å. There are one shorter (2.81 Å) and one longer (2.86 Å) Au–Sn bond lengths. In the fourth Au site, Au is bonded in a 1-coordinate geometry to five Sr, four Au, and one Sn atom. The Au–Sn bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Sr and five Au atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Sr and eight Au atoms.
DOI: 10.17188/1708187
title: Materials Data on Mn2Si(P2O7)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: 10.17188/1708189
title: Materials Data on Li4Ni3BiO8 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: 10.17188/1708190
title: Materials Data on Sr7PtN6 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: 10.17188/1708191
title: Materials Data on CrHg5O6 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: 10.17188/1708192
title: Materials Data on Li4Mn3Nb2Cu3O16 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: 10.17188/1708194
title: Materials Data on Pd(NCl)2 by Materials Project

description: Pd(NCl)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Pd(NCl)2 ribbon oriented in the (1, 0, 0) direction. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four N atoms. There are three shorter (2.01 Å) and one longer (2.02 Å) Pd–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to two equivalent Pd2+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the second N site, N is bonded in a trigonal planar geometry to two equivalent Pd2+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1708195
title: Materials Data on Li4Fe3CoO8 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: 10.17188/1708196
title: Materials Data on DyLuHg2 by Materials Project

description: LuDyHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Lu–Hg bond lengths are 3.20 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Dy–Hg bond lengths are 3.20 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Dy atoms.
DOI: 10.17188/1708198
title: Materials Data on Li2Mn3SnO8 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: 10.17188/1708199
title: Materials Data on NdGaPt by Materials Project

description: NdPtGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Ga atoms. There are a spread of Nd–Pt bond distances ranging from 2.97–3.21 Å. There are a spread of Nd–Ga bond distances ranging from 3.14–3.36 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Nd and four equivalent Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.69–2.71 Å. Ga is bonded in a 4-coordinate geometry to six equivalent Nd and four equivalent Pt atoms.
DOI: 10.17188/1708200
title: Materials Data on Nd2MgS4 by Materials Project

description: MgNd2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four NdS6 octahedra, edges with four NdS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mg–S bond distances ranging from 2.53–2.67 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with three equivalent NdS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six NdS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Nd–S bond distances ranging from 2.78–2.92 Å. In the second Nd3+ site, Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with three equivalent NdS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four NdS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Nd–S bond distances ranging from 2.73–2.97 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SNd2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Nd3+ atoms to form SNd3Mg2 square pyramids that share corners with two equivalent SNd2Mg3 square pyramids and edges with five SNd3Mg2 square pyramids.
DOI: 10.17188/1708202
title: Materials Data on Tb3TaO7 by Materials Project

description: Tb3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Tb–O bond distances ranging from 2.23–2.49 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.92 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ta–O bond distances ranging from 1.95–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Tb3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to three Tb3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OTb3Ta tetrahedra.
DOI: 10.17188/1708203
title: Materials Data on CuH6S2(NO4)2 by Materials Project

description: CuH6(NO)2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules, four sulfur trioxide molecules, and two CuH6 clusters. In each CuH6 cluster, Cu2+ is bonded in an octahedral geometry to six H1+ atoms. There are a spread of Cu–H bond distances ranging from 1.52–1.62 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to one Cu2+ and one H1+ atom. The H–H bond length is 0.87 Å. In the second H1+ site, H1+ is bonded in a 2-coordinate geometry to one Cu2+ and one H1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1708204
title: Materials Data on CoBiO3 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: 10.17188/1708205
title: Materials Data on Ti(BO)6 by Materials Project

description: Ti(BO)6 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Ti(BO)6 ribbons oriented in the (0, 0, 1) direction. Ti is bonded in a distorted square co-planar geometry to two equivalent B and two equivalent O atoms. Both Ti–B bond lengths are 2.44 Å. Both Ti–O bond lengths are 2.08 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted bent 120 degrees geometry to one Ti and two equivalent O atoms. Both B–O bond lengths are 1.41 Å. In the second B site, B is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.38 Å) and one longer (1.44 Å) B–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Ti and two equivalent B atoms.
DOI: 10.17188/1708206
title: Materials Data on SnH10Br4O5 by Materials Project

description: SnH4(OBr2)2(H2O)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve water molecules and four SnH4(OBr2)2 clusters. In each SnH4(OBr2)2 cluster, Sn4+ is bonded in an octahedral geometry to two equivalent O2- and four Br1- atoms. Both Sn–O bond lengths are 2.19 Å. There are two shorter (2.58 Å) and two longer (2.60 Å) Sn–Br bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and two H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1708208
title: Materials Data on Ba3FeS5 by Materials Project

description: Ba3FeS5 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 2.97–3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 2.99–3.41 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 3.02–3.83 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.81 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S+1.80- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.44 Å) and three longer (2.70 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six S+1.80- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.49 Å) and three longer (2.62 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to six S+1.80- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.51 Å) and three longer (2.59 Å) Fe–S bond lengths. There are ten inequivalent S+1.80- sites. In the first S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to five Ba2+ and two Fe3+ atoms. In the second S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to five Ba2+ and two Fe3+ atoms. In the third S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to six Ba2+ and one S+1.80- atom. The S–S bond length is 2.13 Å. In the fourth S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to six Ba2+ and one S+1.80- atom. The S–S bond length is 2.12 Å. In the fifth S+1.80- site, S+1.80- is bonded in a distorted octahedral geometry to six Ba2+ atoms. In the sixth S+1.80- site, S+1.80- is bonded in a 8-coordinate geometry to six Ba2+ and two S+1.80- atoms. There are one shorter (2.20 Å) and one longer (3.12 Å) S–S bond lengths. In the seventh S+1.80- site, S+1.80- is bonded in a 7-coordinate geometry to six Ba2+ and one S+1.80- atom. In the eighth S+1.80- site, S+1.80- is bonded in a 6-coordinate geometry to six Ba2+ and one S+1.80- atom. In the ninth S+1.80- site, S+1.80- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms. In the tenth S+1.80- site, S+1.80- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1708209
title: Materials Data on Tb(Fe5Si)2 by Materials Project

description: TbFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Tb–Fe bond distances ranging from 2.94–3.18 Å. All Tb–Si bond lengths are 3.09 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Tb, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.33–2.91 Å. Both Fe–Si bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Tb, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. Both Fe–Si bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.43 Å. Both Fe–Si bond lengths are 2.63 Å. In the fourth Fe site, Fe is bonded to two equivalent Tb, eight Fe, and two equivalent Si atoms to form distorted FeTb2Fe8Si2 cuboctahedra that share corners with four equivalent SiTb2Fe10 cuboctahedra, corners with ten equivalent FeTb2Fe8Si2 cuboctahedra, edges with two equivalent SiTb2Fe10 cuboctahedra, edges with four equivalent FeTb2Fe8Si2 cuboctahedra, faces with four equivalent SiTb2Fe10 cuboctahedra, and faces with six equivalent FeTb2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.37 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Tb and ten Fe atoms to form distorted SiTb2Fe10 cuboctahedra that share corners with six equivalent SiTb2Fe10 cuboctahedra, corners with eight equivalent FeTb2Fe8Si2 cuboctahedra, edges with three equivalent SiTb2Fe10 cuboctahedra, edges with four equivalent FeTb2Fe8Si2 cuboctahedra, a faceface with one SiTb2Fe10 cuboctahedra, and faces with eight equivalent FeTb2Fe8Si2 cuboctahedra.
DOI: 10.17188/1708210
title: Materials Data on Sm3Ni13B2 by Materials Project

description: Sm3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Sm–Ni bond lengths are 2.90 Å. All Sm–B bond lengths are 2.89 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.89–3.31 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sm and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiSm4Ni8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six Ni atoms. All Ni–Ni bond lengths are 2.50 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Sm, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Ni atoms.
DOI: 10.17188/1708211
title: Materials Data on Cs3SnTe3 by Materials Project

description: Cs3SnTe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted edge-sharing CsTe6 pentagonal pyramids. There are a spread of Cs–Te bond distances ranging from 3.79–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–3.97 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.96–4.28 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.82–4.40 Å. Sn3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Sn–Te bond distances ranging from 2.78–2.81 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sn3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sn3+ atom. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Cs1+ and one Sn3+ atom.