cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1311674
title: Materials Data on RbLiH12Se3N4 by Materials Project

description: RbLiN4H12Se3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two RbLiN4H12Se3 sheets oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 11-coordinate geometry to three H1+ and eight Se2- atoms. There are a spread of Rb–H bond distances ranging from 3.26–3.29 Å. There are a spread of Rb–Se bond distances ranging from 3.52–3.80 Å. Li1+ is bonded in a tetrahedral geometry to four N2- atoms. There are a spread of Li–N bond distances ranging from 2.14–2.20 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the third N2- site, N2- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N2- site, N2- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Se2- atoms. Both Se–Se bond lengths are 2.39 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Rb1+ and one Se2- atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and one Se2- atom.
DOI: 10.17188/1311676
title: Materials Data on K2CrH2F8 (SG:14) 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: 10.17188/1311677
title: Materials Data on RbMnP3HO10 (SG:5) 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: 10.17188/1311678
title: Materials Data on La3CrW(SO2)3 (SG:176) 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: 10.17188/1311679
title: Materials Data on La3MnW(SO2)3 (SG:176) 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: 10.17188/1311681
title: Materials Data on LiNd9Mo16O35 (SG:12) 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: 10.17188/1311682
title: Materials Data on Gd3Ni19B10 by Materials Project

description: GdGd2Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two gadolinium molecules and one Gd2Ni19B10 framework. In the Gd2Ni19B10 framework, Gd3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Gd–B bond distances ranging from 2.78–2.92 Å. There are seven inequivalent Ni+1.11+ sites. In the first Ni+1.11+ site, Ni+1.11+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.26 Å. In the second Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of edge, corner, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.08–2.15 Å. In the third Ni+1.11+ site, Ni+1.11+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.16 Å. In the fourth Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.03 Å) and two longer (2.11 Å) Ni–B bond lengths. In the fifth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of distorted edge, corner, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.12–2.34 Å. In the sixth Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.04 Å) and two longer (2.12 Å) Ni–B bond lengths. In the seventh Ni+1.11+ site, Ni+1.11+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.09 Å) and two longer (2.28 Å) Ni–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Gd3+, seven Ni+1.11+, and one B3- atom. The B–B bond length is 1.79 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Gd3+, six Ni+1.11+, and one B3- atom. The B–B bond length is 2.03 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to one Gd3+ and eight Ni+1.11+ atoms.
DOI: 10.17188/1311683
title: Materials Data on Gd2(Ga3Co)3 by Materials Project

description: Gd2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Gd–Ga bond distances ranging from 2.99–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.53–2.56 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.52–2.57 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Gd, two equivalent Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.82 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Gd, two equivalent Co, and six Ga atoms. All Ga–Ga bond lengths are 2.74 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Gd, three Co, and five Ga atoms. There are one shorter (2.69 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Gd, three Co, and five Ga atoms. There are one shorter (2.81 Å) and one longer (2.84 Å) Ga–Ga bond lengths.
DOI: 10.17188/1311686
title: Materials Data on SrSn3Sb4 by Materials Project

description: SrSn3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.38–3.69 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded in a distorted T-shaped geometry to three Sb3- atoms. There are two shorter (2.98 Å) and one longer (3.00 Å) Sn–Sb bond lengths. In the second Sn+3.33+ site, Sn+3.33+ is bonded in a distorted T-shaped geometry to three Sb3- atoms. There are two shorter (2.98 Å) and one longer (3.02 Å) Sn–Sb bond lengths. In the third Sn+3.33+ site, Sn+3.33+ is bonded to four Sb3- atoms to form corner-sharing SnSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.85–2.88 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three equivalent Sr2+, one Sn+3.33+, and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 2.99 Å. In the second Sb3- site, Sb3- is bonded to two equivalent Sr2+ and three Sn+3.33+ atoms to form distorted SbSr2Sn3 trigonal bipyramids that share corners with three equivalent SbSr2Sn3 trigonal bipyramids, corners with two equivalent SbSrSn3 trigonal pyramids, edges with three SbSr2Sn3 trigonal bipyramids, and edges with two equivalent SbSrSn3 trigonal pyramids. In the third Sb3- site, Sb3- is bonded to one Sr2+ and three Sn+3.33+ atoms to form SbSrSn3 trigonal pyramids that share corners with six SbSr2Sn3 trigonal bipyramids, corners with two equivalent SbSrSn3 trigonal pyramids, and edges with two equivalent SbSr2Sn3 trigonal bipyramids. In the fourth Sb3- site, Sb3- is bonded to two equivalent Sr2+ and three Sn+3.33+ atoms to form distorted SbSr2Sn3 trigonal bipyramids that share corners with three equivalent SbSr2Sn3 trigonal bipyramids, corners with four equivalent SbSrSn3 trigonal pyramids, and edges with three SbSr2Sn3 trigonal bipyramids.
DOI: 10.17188/1311687
title: Materials Data on TbAgH2C2SO9 by Materials Project

description: TbAgC2H2SO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.47 Å. Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.61 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.68 Å) H–O bond length. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+, one Ag1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+, one Ag1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+, one Ag1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one H1+ and one S4+ atom.
DOI: 10.17188/1311688
title: Materials Data on TiZnH12(OF)6 by Materials Project

description: TiF6Zn(H2O)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three TiF6 clusters and three zinc hexahydrate molecules. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ti–F bond lengths are 1.90 Å. F1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1311689
title: Materials Data on YbB2C by Materials Project

description: YbB2C crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Yb3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There are two shorter (2.61 Å) and two longer (2.66 Å) Yb–C bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one C3- atom. The B–C bond length is 1.56 Å. In the second B site, B is bonded in a distorted water-like geometry to two equivalent C3- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) B–C bond length. C3- is bonded in a 3-coordinate geometry to four equivalent Yb3+ and three B atoms.
DOI: 10.17188/1311690
title: Materials Data on Ca2SnS4 by Materials Project

description: Ca2SnS4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.75–3.35 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.87–3.32 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.40–2.45 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form SCa3Sn trigonal pyramids that share corners with three equivalent SCa4Sn trigonal bipyramids, corners with two equivalent SCa3Sn trigonal pyramids, and edges with two equivalent SCa4Sn trigonal bipyramids. In the second S2- site, S2- is bonded to four Ca2+ and one Sn4+ atom to form distorted SCa4Sn trigonal bipyramids that share corners with four equivalent SCa4Sn trigonal bipyramids, corners with three equivalent SCa3Sn trigonal pyramids, and edges with two equivalent SCa3Sn trigonal pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ca2+ and one Sn4+ atom.
DOI: 10.17188/1311691
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.94–3.14 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.48–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to four equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa4Sn square pyramids.
DOI: 10.17188/1311692
title: Materials Data on UTa2S6Cl6O by Materials Project

description: UTa2O(S2)3Cl6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one UTa2O(S2)3Cl6 ribbon oriented in the (1, 0, 0) direction. U4+ is bonded in a 1-coordinate geometry to four S1-, one O2-, and four Cl1- atoms. There are a spread of U–S bond distances ranging from 2.85–2.96 Å. The U–O bond length is 2.32 Å. There are a spread of U–Cl bond distances ranging from 2.77–2.85 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are a spread of Ta–S bond distances ranging from 2.45–2.59 Å. The Ta–O bond length is 2.02 Å. There are one shorter (2.32 Å) and one longer (2.35 Å) Ta–Cl bond lengths. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.58 Å. The Ta–O bond length is 2.01 Å. There are one shorter (2.32 Å) and one longer (2.38 Å) Ta–Cl bond lengths. There are six inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two Ta5+, one S1-, and one Cl1- atom. The S–S bond length is 2.08 Å. The S–Cl bond length is 3.17 Å. In the second S1- site, S1- is bonded in a 1-coordinate geometry to one U4+, one Ta5+, and one S1- atom. The S–S bond length is 2.08 Å. In the third S1- site, S1- is bonded in a 1-coordinate geometry to one U4+, one Ta5+, one S1-, and two Cl1- atoms. There are one shorter (3.28 Å) and one longer (3.60 Å) S–Cl bond lengths. In the fourth S1- site, S1- is bonded in a 1-coordinate geometry to one U4+ and one Ta5+ atom. In the fifth S1- site, S1- is bonded in a 1-coordinate geometry to one U4+ and one Ta5+ atom. In the sixth S1- site, S1- is bonded in a 2-coordinate geometry to two Ta5+ and one S1- atom. O2- is bonded in a trigonal non-coplanar geometry to one U4+ and two Ta5+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ and one S1- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and two S1- atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1311694
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with twelve CaS12 cuboctahedra, faces with six CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. There are four shorter (3.54 Å) and eight longer (3.55 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with twelve CaS12 cuboctahedra, faces with six CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. All Ca–S bond lengths are 3.54 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent SnS6 octahedra and faces with eight CaS12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.50 Å) and two longer (2.51 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to four Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a linear geometry to four Ca2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1311695
title: Materials Data on Ca2SnS4 (SG:14) 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: 10.17188/1311696
title: Materials Data on Ca2SnS4 by Materials Project

description: Ca2SnS4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with four equivalent CaS6 octahedra, and edges with four equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are four shorter (2.83 Å) and two longer (2.86 Å) Ca–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with two equivalent SnS6 octahedra and edges with eight equivalent CaS6 octahedra. There are two shorter (2.62 Å) and four longer (2.63 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to four equivalent Ca2+ and one Sn4+ atom to form a mixture of edge and corner-sharing SCa4Sn square pyramids.
DOI: 10.17188/1311697
title: Materials Data on Ca2SnS4 by Materials Project

description: Ca2SnS4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to five S2- atoms. There are one shorter (2.68 Å) and four longer (3.15 Å) Ca–S bond lengths. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.50 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to one Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of face, edge, and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1311698
title: Materials Data on CaSnS3 by Materials Project

description: CaSSSSn is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one 7440-31-5 molecule and one CaSSS framework. In the CaSSS framework, Ca2+ is bonded to six equivalent S2- atoms to form corner-sharing CaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–S bond lengths are 2.60 Å. S2- is bonded in a linear geometry to two equivalent Ca2+ atoms.
DOI: 10.17188/1311699
title: Materials Data on Ca2SnS4 by Materials Project

description: Ca2SnS4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.21 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are two shorter (2.51 Å) and four longer (2.66 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ca2+ and one Sn4+ atom to form distorted SCa4Sn square pyramids that share corners with five equivalent SCa4Sn square pyramids, corners with four equivalent SCa3Sn2 trigonal bipyramids, edges with four equivalent SCa4Sn square pyramids, and edges with six equivalent SCa3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with four equivalent SCa4Sn square pyramids, corners with eight equivalent SCa3Sn2 trigonal bipyramids, edges with six equivalent SCa4Sn square pyramids, and edges with two equivalent SCa3Sn2 trigonal bipyramids.