cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1311581
title: Materials Data on Ce3MnAlS7 by Materials Project

description: Ce3MnAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.01 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.01 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.00 Å. Mn2+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.52–2.64 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.23–2.25 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Mn2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Mn2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Mn2+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom.
DOI: 10.17188/1311582
title: Materials Data on CsGe by Materials Project

description: GeCs crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to eight equivalent Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.88–4.08 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are four shorter (3.91 Å) and two longer (4.02 Å) Cs–Ge bond lengths. Ge is bonded in a distorted q6 geometry to seven Cs and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.63 Å.
DOI: 10.17188/1311583
title: Materials Data on Ca2SnS4 by Materials Project

description: Ca2SnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with two equivalent SnS4 tetrahedra, edges with four CaS6 octahedra, and edges with two equivalent SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ca–S bond distances ranging from 2.83–2.90 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with eight CaS6 octahedra, corners with four equivalent SnS4 tetrahedra, edges with two equivalent CaS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ca–S bond distances ranging from 2.83–2.91 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six CaS6 octahedra and edges with three CaS6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Sn–S bond distances ranging from 2.39–2.44 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted corner-sharing SCa3Sn tetrahedra. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom.
DOI: 10.17188/1311584
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three 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 2.82–2.97 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 2.81–3.26 Å. In the third Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 hexagonal pyramids that share corners with two equivalent CaS7 hexagonal pyramids, corners with three equivalent SnS5 square pyramids, corners with three equivalent SnS5 trigonal bipyramids, and an edgeedge with one SnS5 square pyramid. There are a spread of Ca–S bond distances ranging from 2.77–3.02 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with three equivalent CaS7 hexagonal pyramids and an edgeedge with one SnS5 square pyramid. There are a spread of Sn–S bond distances ranging from 2.51–2.64 Å. In the second Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.60–2.74 Å. In the third Sn4+ site, Sn4+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share corners with three equivalent CaS7 hexagonal pyramids, an edgeedge with one CaS7 hexagonal pyramid, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.68–3.08 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 trigonal pyramids. In the third S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one S2- atom. The S–S bond length is 2.09 Å. In the fifth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form distorted corner-sharing SCa2Sn2 tetrahedra. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.16 Å. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom.
DOI: 10.17188/1311586
title: Materials Data on CaSn2S5 by Materials Project

description: CaSn2S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent CaS6 octahedra, corners with two equivalent SnS5 trigonal bipyramids, an edgeedge with one CaS6 octahedra, and an edgeedge with one SnS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 82°. There are a spread of Ca–S bond distances ranging from 2.71–2.96 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.67–3.13 Å. In the second Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with two equivalent CaS6 octahedra, an edgeedge with one CaS6 octahedra, and an edgeedge with one SnS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Sn–S bond distances ranging from 2.43–2.71 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+, two Sn4+, and one S2- atom. The S–S bond length is 2.41 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two S2- atoms. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form distorted corner-sharing SCa2Sn2 tetrahedra. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to three Sn4+ atoms.
DOI: 10.17188/1311587
title: Materials Data on Ca3SnS5 by Materials Project

description: Ca3SnS5 crystallizes in the hexagonal P6_3cm 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 2.76–3.03 Å. Sn4+ is bonded to six equivalent S2- atoms to form distorted face-sharing SnS6 octahedra. There are three shorter (2.61 Å) and three longer (2.62 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Ca2+ atoms to form distorted SCa6 octahedra that share corners with six equivalent SCa6 octahedra, corners with six equivalent SCa3Sn2 trigonal bipyramids, edges with three equivalent SCa6 octahedra, edges with six equivalent SCa3Sn2 trigonal bipyramids, and faces with two equivalent SCa6 octahedra. The corner-sharing octahedral tilt angles are 24°. In the second S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Sn4+ atoms to form SCa3Sn2 trigonal bipyramids that share corners with four equivalent SCa6 octahedra, corners with ten equivalent SCa3Sn2 trigonal bipyramids, edges with four equivalent SCa6 octahedra, and faces with two equivalent SCa3Sn2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–55°.
DOI: 10.17188/1311588
title: Materials Data on Ce3AlCrS7 by Materials Project

description: Ce3CrAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.03 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–3.47 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.04 Å. Cr2+ is bonded to six S2- atoms to form face-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.51–2.56 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.27 Å) Al–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Cr2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and two equivalent Cr2+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1311589
title: Materials Data on Ce3MgAlS7 by Materials Project

description: MgCe3AlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form face-sharing MgS6 octahedra. There are three shorter (2.57 Å) and three longer (2.62 Å) Mg–S bond lengths. Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.02 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.24 Å) and three longer (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Ce3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent Ce3+ atoms.
DOI: 10.17188/1311590
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted trigonal planar geometry to three equivalent S2- atoms. All Ca–S bond lengths are 2.76 Å. Sn4+ is bonded to six equivalent S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Sn–S bond lengths are 2.57 Å. S2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1311591
title: Materials Data on Ca2SnS4 by Materials Project

description: Ca2SnS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with two equivalent SnS4 tetrahedra, edges with two equivalent CaS6 pentagonal pyramids, and edges with two equivalent SnS4 tetrahedra. There are a spread of Ca–S bond distances ranging from 2.86–3.11 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.80–3.54 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS6 pentagonal pyramids and edges with two equivalent CaS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.38–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to four Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a T-shaped geometry to two Ca2+ and one Sn4+ atom.
DOI: 10.17188/1311592
title: Materials Data on Ca2SnS4 by Materials Project

description: Ca2SnS4 crystallizes in the monoclinic P2_1/c 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 2.83–3.42 Å. In the second 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 2.77–3.22 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.37–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ca2+ and one Sn4+ atom.
DOI: 10.17188/1311593
title: Materials Data on Ca2SnS4 by Materials Project

description: Ca2SnS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with six equivalent CaS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Ca–S bond distances ranging from 2.72–2.98 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with twelve equivalent CaS6 octahedra, edges with two equivalent SnS6 octahedra, and faces with two equivalent CaS6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are two shorter (2.46 Å) and four longer (2.72 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 three equivalent Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1311594
title: Materials Data on Eu2NaSn by Materials Project

description: NaEu2Sn is Heusler structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. There are four shorter (3.29 Å) and four longer (3.30 Å) Na–Eu bond lengths. Eu is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Sn atoms. There are two shorter (3.29 Å) and two longer (3.30 Å) Eu–Sn bond lengths. Sn is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1311595
title: Materials Data on Ca6Sn5S16 by Materials Project

description: Ca6Sn5S16 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with eight equivalent CaS12 cuboctahedra, faces with five equivalent CaS12 cuboctahedra, and faces with eight SnS6 octahedra. There are a spread of Ca–S bond distances ranging from 3.44–3.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to four equivalent S2- atoms. All Ca–S bond lengths are 3.35 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are one shorter (2.74 Å) and four longer (3.05 Å) Ca–S bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six SnS6 octahedra and faces with eight equivalent CaS12 cuboctahedra. 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. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six SnS6 octahedra and faces with four equivalent CaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Sn–S bond distances ranging from 2.42–2.55 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Sn–S bond distances ranging from 2.37–2.72 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge, face, and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a linear geometry to four equivalent Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted linear geometry to two Sn4+ atoms. In the fifth S2- site, S2- is bonded in a linear geometry to one Ca2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1311596
title: Materials Data on Ca2SnS4 by Materials Project

description: Ca2SnS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 49–73°. There are a spread of Ca–S bond distances ranging from 2.72–2.94 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 49–73°. There are a spread of Ca–S bond distances ranging from 2.68–2.97 Å. Sn4+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sn–S bond distances ranging from 2.55–3.00 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ca2+ and two equivalent Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with two equivalent SCa3Sn tetrahedra, edges with two equivalent SCa3Sn tetrahedra, and edges with two equivalent SCa3Sn2 trigonal bipyramids. 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 three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with two equivalent SCa3Sn tetrahedra, corners with two equivalent SCa3Sn2 trigonal bipyramids, and edges with two equivalent SCa3Sn2 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1311597
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are three shorter (2.86 Å) and three longer (2.92 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.85 Å) and three longer (3.03 Å) Ca–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 pentagonal pyramids. There are three shorter (2.56 Å) and three longer (2.65 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 pentagonal pyramids. There are three shorter (2.58 Å) and three longer (2.69 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted edge-sharing SCa2Sn2 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn4+ atoms.