cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1311563
title: Materials Data on Gd4Ni13C4 by Materials Project

description: Gd4Ni13C4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.68–3.05 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.69–3.05 Å. In the third Gd site, Gd is bonded in a 5-coordinate geometry to eleven Ni and four C atoms. There are a spread of Gd–Ni bond distances ranging from 2.65–3.24 Å. All Gd–C bond lengths are 2.73 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to four Gd and eight Ni atoms to form NiGd4Ni8 cuboctahedra that share corners with four equivalent CNi6 octahedra and faces with two equivalent NiGd4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ni–Ni bond distances ranging from 2.41–2.50 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Gd and two C atoms. There is one shorter (1.90 Å) and one longer (1.92 Å) Ni–C bond length. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Gd and two C atoms. There is one shorter (1.90 Å) and one longer (1.92 Å) Ni–C bond length. In the fourth Ni site, Ni is bonded in a linear geometry to four Gd and two equivalent C atoms. Both Ni–C bond lengths are 1.95 Å. In the fifth Ni site, Ni is bonded in a single-bond geometry to four Gd, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.45 Å. The Ni–C bond length is 1.90 Å. In the sixth Ni site, Ni is bonded in a single-bond geometry to four Gd, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.46 Å. The Ni–C bond length is 1.90 Å. In the seventh Ni site, Ni is bonded in a 3-coordinate geometry to three Gd and six Ni atoms. There are three inequivalent C sites. In the first C site, C is bonded to six Ni atoms to form CNi6 octahedra that share corners with two equivalent NiGd4Ni8 cuboctahedra and corners with two equivalent CNi6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C site, C is bonded in a 7-coordinate geometry to four equivalent Gd, two equivalent Ni, and one C atom. The C–C bond length is 1.35 Å. In the third C site, C is bonded in a 7-coordinate geometry to four equivalent Gd, two equivalent Ni, and one C atom.
DOI: 10.17188/1311564
title: Materials Data on Ce4MgRu by Materials Project

description: Ce4RuMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ce atoms to form a mixture of face and corner-sharing MgCe9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. There are three shorter (3.34 Å) and six longer (3.55 Å) Mg–Ce bond lengths. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ru atoms. All Ce–Ru bond lengths are 2.90 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Ru atoms. Both Ce–Ru bond lengths are 3.50 Å. In the third Ce site, Ce is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ru atoms. Both Ce–Ru bond lengths are 2.76 Å. Ru is bonded in a 6-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1311565
title: Materials Data on CrH9(BrN)3 by Materials Project

description: CrH6(NBr2)2CrH12(N2Br)2 is Protactinium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CrH12(N2Br)2 cluster and one CrH6(NBr2)2 cluster. In the CrH12(N2Br)2 cluster, Cr3+ is bonded in an octahedral geometry to four N3- and two equivalent Br1- atoms. There are two shorter (2.13 Å) and two longer (2.14 Å) Cr–N bond lengths. Both Cr–Br bond lengths are 2.49 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Br1- is bonded in a single-bond geometry to one Cr3+ atom. In the CrH6(NBr2)2 cluster, Cr3+ is bonded in an octahedral geometry to two equivalent N3- and four Br1- atoms. Both Cr–N bond lengths are 2.12 Å. There are two shorter (2.51 Å) and two longer (2.53 Å) Cr–Br bond lengths. N3- is bonded to one Cr3+ and three H1+ atoms to form distorted corner-sharing NCrH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Cr3+ atom.
DOI: 10.17188/1311566
title: Materials Data on Ca2SnS4 by Materials Project

description: Ca2SnS4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Ca–S bond distances ranging from 2.60–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Ca–S bond distances ranging from 2.60–2.87 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are two shorter (2.46 Å) and four longer (2.81 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids. In the third S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids.
DOI: 10.17188/1311567
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded in a hexagonal planar geometry to six equivalent S2- atoms. All Ca–S bond lengths are 3.00 Å. Sn4+ is bonded to six equivalent S2- atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sn–S bond lengths are 2.58 Å. S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of edge and corner-sharing SCa2Sn2 tetrahedra.
DOI: 10.17188/1311568
title: Materials Data on Ca4SnS6 by Materials Project

description: Ca4SnS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share a cornercorner with one SnS4 tetrahedra, corners with three equivalent CaS4 tetrahedra, corners with four equivalent CaS5 trigonal bipyramids, corners with four equivalent CaS4 trigonal pyramids, and an edgeedge with one SnS4 tetrahedra. There are a spread of Ca–S bond distances ranging from 2.71–3.14 Å. In the second Ca2+ site, Ca2+ is bonded to four S2- atoms to form CaS4 trigonal pyramids that share corners with two equivalent CaS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, and corners with seven CaS5 trigonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.70–2.81 Å. In the third Ca2+ site, Ca2+ is bonded to four S2- atoms to form CaS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra, corners with seven CaS5 trigonal bipyramids, and corners with two equivalent CaS4 trigonal pyramids. There are a spread of Ca–S bond distances ranging from 2.71–2.83 Å. In the fourth Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share a cornercorner with one SnS4 tetrahedra, corners with four equivalent CaS4 tetrahedra, corners with four equivalent CaS5 trigonal bipyramids, corners with three equivalent CaS4 trigonal pyramids, and an edgeedge with one SnS4 tetrahedra. There are a spread of Ca–S bond distances ranging from 2.71–3.10 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS4 tetrahedra, corners with two CaS5 trigonal bipyramids, corners with two equivalent CaS4 trigonal pyramids, and edges with two CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.39–2.43 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ca2+ atoms to form SCa4 tetrahedra that share corners with four equivalent SCa4 tetrahedra and corners with six SCa3Sn trigonal pyramids. In the second S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share corners with six SCa4 tetrahedra, a cornercorner with one SCa3Sn trigonal pyramid, and an edgeedge with one SCa3Sn trigonal pyramid. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded to four Ca2+ atoms to form SCa4 tetrahedra that share corners with four equivalent SCa4 tetrahedra and corners with six SCa3Sn trigonal pyramids. In the sixth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share corners with six SCa4 tetrahedra, a cornercorner with one SCa3Sn trigonal pyramid, and an edgeedge with one SCa3Sn trigonal pyramid.
DOI: 10.17188/1311569
title: Materials Data on Ca2SnS4 by Materials Project

description: Ca2SnS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with six equivalent CaS7 pentagonal bipyramids, corners with three equivalent SnS4 tetrahedra, edges with three equivalent CaS7 pentagonal bipyramids, edges with two equivalent SnS4 tetrahedra, and faces with two equivalent CaS7 pentagonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.89–3.03 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six equivalent CaS7 pentagonal bipyramids and edges with four equivalent CaS7 pentagonal bipyramids. There are three shorter (2.42 Å) and one longer (2.43 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa4Sn trigonal bipyramids. In the second S2- site, S2- is bonded to four equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa4Sn trigonal bipyramids. In the third S2- site, S2- is bonded in a see-saw-like geometry to three equivalent Ca2+ and one Sn4+ atom.
DOI: 10.17188/1311574
title: Materials Data on Ca3Sn2S7 by Materials Project

description: Ca3Sn2S7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.11 Å) and four longer (3.12 Å) Ca–S bond lengths. 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 2.92–3.30 Å. Sn4+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.40–2.86 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to four Ca2+ and one Sn4+ atom to form distorted SCa4Sn square pyramids that share corners with two equivalent SCa4Sn2 octahedra, corners with eight SCa4Sn square pyramids, edges with five SCa4Sn square pyramids, a faceface with one SCa4Sn2 octahedra, and a faceface with one SCa4Sn square pyramid. The corner-sharing octahedral tilt angles are 59°. In the third S2- site, S2- is bonded to four Ca2+ and one Sn4+ atom to form distorted SCa4Sn square pyramids that share corners with three equivalent SCa4Sn2 octahedra, corners with eight SCa4Sn square pyramids, an edgeedge with one SCa4Sn2 octahedra, edges with five SCa4Sn square pyramids, and a faceface with one SCa4Sn square pyramid. The corner-sharing octahedra tilt angles range from 7–33°. In the fourth S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Sn4+ atoms to form SCa4Sn2 octahedra that share corners with ten SCa4Sn square pyramids, edges with two equivalent SCa4Sn2 octahedra, edges with two equivalent SCa4Sn square pyramids, and faces with two equivalent SCa4Sn square pyramids.
DOI: 10.17188/1311575
title: Materials Data on Co2(SnTe)3 by Materials Project

description: Co2(SnTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to three Sn and three Te atoms to form corner-sharing CoSn3Te3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are two shorter (2.54 Å) and one longer (2.56 Å) Co–Sn bond lengths. There are a spread of Co–Te bond distances ranging from 2.55–2.57 Å. In the second Co site, Co is bonded to three equivalent Sn and three equivalent Te atoms to form corner-sharing CoSn3Te3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. All Co–Sn bond lengths are 2.56 Å. All Co–Te bond lengths are 2.54 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two Co and two equivalent Te atoms. There are one shorter (2.96 Å) and one longer (3.14 Å) Sn–Te bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. There are one shorter (2.97 Å) and one longer (3.13 Å) Sn–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Sn atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to two Co and two equivalent Sn atoms.
DOI: 10.17188/1311576
title: Materials Data on CsSi by Materials Project

description: SiCs 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 8-coordinate geometry to eight equivalent Si atoms. There are a spread of Cs–Si bond distances ranging from 3.75–4.08 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are a spread of Cs–Si bond distances ranging from 3.81–3.99 Å. Si is bonded in a 10-coordinate geometry to seven Cs and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths.
DOI: 10.17188/1311577
title: Materials Data on Cs9AlO4 by Materials Project

description: Cs9AlO4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 4-coordinate geometry to four equivalent O atoms. All Cs–O bond lengths are 3.12 Å. In the second Cs site, Cs is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. All Cs–Cs bond lengths are 5.18 Å. In the third Cs site, Cs is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent O atoms. Both Cs–O bond lengths are 2.89 Å. In the fourth Cs site, Cs is bonded in an L-shaped geometry to two equivalent O atoms. Both Cs–O bond lengths are 2.99 Å. Al is bonded in a tetrahedral geometry to four equivalent O atoms. All Al–O bond lengths are 1.82 Å. O is bonded in a distorted single-bond geometry to five Cs and one Al atom.
DOI: 10.17188/1311578
title: Materials Data on Ca3Sn2S7 by Materials Project

description: Ca3Sn2S7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form distorted CaS12 cuboctahedra that share corners with four equivalent CaS12 cuboctahedra, faces with four equivalent CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. There are a spread of Ca–S bond distances ranging from 3.27–3.54 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.24 Å) and four longer (3.26 Å) Ca–S bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.69–3.20 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.69–3.17 Å. There are two inequivalent Sn4+ sites. In the first 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 2.39–2.60 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share corners with five equivalent SnS6 octahedra and faces with four equivalent CaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Sn–S bond distances ranging from 2.41–2.65 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a linear geometry to one Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a linear geometry to one Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded to four Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Sn4+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Sn4+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1311579
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with two equivalent CaS7 pentagonal bipyramids, corners with five equivalent SnS5 trigonal bipyramids, edges with four equivalent CaS7 pentagonal bipyramids, and edges with three equivalent SnS5 trigonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.80–3.19 Å. Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with five equivalent CaS7 pentagonal bipyramids, corners with two equivalent SnS5 trigonal bipyramids, edges with three equivalent CaS7 pentagonal bipyramids, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.45–2.62 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn trigonal pyramids.
DOI: 10.17188/1311580
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 CaS6 octahedra that share corners with three equivalent CaS6 octahedra, corners with four equivalent SnS7 pentagonal bipyramids, edges with six CaS6 octahedra, and an edgeedge with one SnS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ca–S bond distances ranging from 2.70–2.97 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with three equivalent CaS6 octahedra, corners with four equivalent SnS7 pentagonal bipyramids, edges with four CaS6 octahedra, and edges with four equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ca–S bond distances ranging from 2.64–2.94 Å. Sn4+ is bonded to seven S2- atoms to form distorted SnS7 pentagonal bipyramids that share corners with eight CaS6 octahedra, edges with five CaS6 octahedra, edges with two equivalent SnS7 pentagonal bipyramids, and faces with two equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Sn–S bond distances ranging from 2.68–2.89 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ca2+ atoms. In the third S2- site, S2- is bonded to three Ca2+ and two equivalent Sn4+ atoms to form distorted edge-sharing SCa3Sn2 square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Sn4+ atoms.