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DOE OSTI2020

Materials Data on Ca3Sn2S7 by Materials Project

Ca3Sn2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.86–3.02 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 2.80–3.32 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.80–3.09 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.46 Å. In the second Sn4+ site, Sn4+ is bonded to five S2- atoms to form distorted corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.41–3.11 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two Sn4+ atoms. In the fifth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn trigonal pyramids. In the sixth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn trigonal pyramids. In the seventh S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Sn3S13 by Materials Project

Ca7Sn3S13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ca–S bond distances ranging from 2.92–3.49 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.76–3.40 Å. In the third 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 2.79–3.19 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with two SnS4 tetrahedra, edges with two SnS4 tetrahedra, and a faceface with one CaS7 pentagonal bipyramid. There are a spread of Ca–S bond distances ranging from 2.86–3.22 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CaS7 pentagonal bipyramid and an edgeedge with one CaS7 pentagonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.39–2.43 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS7 pentagonal bipyramids and edges with two equivalent CaS7 pentagonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.37–2.42 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three 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. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Ca2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ca2+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Ca2+ and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a distorted square pyramidal geometry to five Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4SnS6 by Materials Project

Ca4SnS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 pentagonal pyramids that share faces with two equivalent SnS6 octahedra. All Ca–S bond lengths are 2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ca–S bond distances ranging from 2.96–3.22 Å. Sn4+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share faces with two equivalent CaS6 pentagonal pyramids. All Sn–S bond lengths are 2.56 Å. S2- is bonded in a 6-coordinate geometry to five Ca2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Sn2S7 by Materials Project

Ca3Sn2S7 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 3.10–3.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–2.93 Å. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Sn–S bond distances ranging from 2.47–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to four 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 in a distorted T-shaped geometry to two equivalent Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SnS4 by Materials Project

Ca2SnS4 crystallizes in the orthorhombic Pbca 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 SnS6 octahedra, corners with ten equivalent CaS6 octahedra, an edgeedge with one CaS6 octahedra, edges with two equivalent SnS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Ca–S bond distances ranging from 2.77–3.03 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with four equivalent SnS6 octahedra, edges with four equivalent CaS6 octahedra, and faces with two equivalent CaS6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Sn–S bond distances ranging from 2.50–2.68 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with seven equivalent SCa3Sn tetrahedra, corners with two equivalent SCa3Sn2 trigonal bipyramids, edges with three equivalent SCa3Sn tetrahedra, and edges with five equivalent SCa3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with seven equivalent SCa3Sn tetrahedra, corners with seven equivalent SCa3Sn2 trigonal bipyramids, and edges with three equivalent SCa3Sn2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the orthorhombic Amm2 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 six equivalent SnS6 octahedra, edges with two equivalent CaS6 octahedra, and faces with two equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–86°. There are a spread of Ca–S bond distances ranging from 2.84–2.94 Å. Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share corners with six equivalent CaS6 octahedra, corners with six equivalent SnS6 octahedra, and faces with two equivalent CaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–86°. There are a spread of Sn–S bond distances ranging from 2.70–2.93 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Sn4+, and one S2- atom. The S–S bond length is 2.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SnS4 by Materials Project

Ca2SnS4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with four equivalent CaS4 tetrahedra and corners with four equivalent SnS4 tetrahedra. All Ca–S bond lengths are 2.75 Å. In the second Ca2+ site, Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with four equivalent CaS4 tetrahedra and corners with four equivalent SnS4 tetrahedra. All Ca–S bond lengths are 2.73 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with eight CaS4 tetrahedra. All Sn–S bond lengths are 2.42 Å. S2- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the orthorhombic Pnma 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 2.82–3.29 Å. Sn4+ is bonded to six S2- atoms to form face-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.52–2.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 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 four equivalent CaS6 octahedra, corners with five equivalent SnS4 tetrahedra, edges with two equivalent CaS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Ca–S bond distances ranging from 2.80–3.29 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with five equivalent CaS6 octahedra, corners with two equivalent SnS4 tetrahedra, and an edgeedge with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 59–75°. There are a spread of Sn–S bond distances ranging from 2.36–2.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SnS4 by Materials Project

Ca2SnS4 is Spinel-like structured and crystallizes in the tetragonal P4_122 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 six equivalent CaS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.82–2.87 Å. In the second Ca2+ site, Ca2+ is bonded to four S2- atoms to form CaS4 tetrahedra that share corners with six equivalent CaS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are two shorter (2.71 Å) and two longer (2.72 Å) Ca–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CaS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent CaS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.67 Å. There are two 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 two Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a hexagonal planar geometry to six equivalent S2- atoms. All Ca–S bond lengths are 3.38 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted q6 geometry to nine equivalent S2- atoms. There are six shorter (3.39 Å) and three longer (3.51 Å) Ca–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six equivalent S2- atoms to form face-sharing SnS6 octahedra. All Sn–S bond lengths are 2.56 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of corner and face-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.52 Å) and three longer (2.57 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Sn4S13 by Materials Project

Ca5Sn4S13 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 four equivalent CaS12 cuboctahedra, faces with four equivalent CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. There are eight shorter (3.51 Å) and four longer (3.55 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are one shorter (2.73 Å) and four longer (3.05 Å) Ca–S bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to four equivalent S2- atoms. All Ca–S bond lengths are 3.25 Å. There are two 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 four equivalent CaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.46 Å) and five longer (2.51 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are a spread of Sn–S bond distances ranging from 2.39–2.68 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a linear geometry to two 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 6-coordinate geometry to four Ca2+ and two equivalent Sn4+ atoms. In the fifth S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the sixth S2- site, S2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Sn4+ atoms. All S–Ca bond lengths are 3.55 Å. Both S–Sn bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS5 square pyramid, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one SnS4 trigonal pyramid. There are a spread of Ca–S bond distances ranging from 2.88–2.95 Å. In the second Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 square pyramids that share corners with three SnS4 tetrahedra, corners with two equivalent CaS5 trigonal bipyramids, an edgeedge with one CaS6 octahedra, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Ca–S bond distances ranging from 2.67–2.88 Å. In the third Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share corners with two equivalent CaS5 square pyramids, a cornercorner with one SnS4 tetrahedra, and edges with two equivalent SnS5 trigonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.73–2.86 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.74–3.33 Å. In the fifth 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 2.79–3.19 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.07 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CaS5 square pyramid. There are a spread of Sn–S bond distances ranging from 2.37–2.64 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 2.61–2.78 Å. In the third Sn4+ site, Sn4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.50–2.68 Å. In the fourth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CaS6 octahedra, corners with two equivalent CaS5 square pyramids, a cornercorner with one CaS5 trigonal bipyramid, and an edgeedge with one CaS6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sn–S bond distances ranging from 2.38–2.46 Å. In the fifth Sn4+ site, Sn4+ is bonded to five S2- atoms to form distorted SnS5 trigonal bipyramids that share a cornercorner with one CaS6 octahedra, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS5 square pyramid, and edges with two equivalent CaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sn–S bond distances ranging from 2.46–2.75 Å. In the sixth Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 trigonal pyramids that share a cornercorner with one CaS6 octahedra, a cornercorner with one SnS5 trigonal bipyramid, and an edgeedge with one CaS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sn–S bond distances ranging from 2.38–2.57 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two S2- atoms. There are one shorter (2.05 Å) and one longer (2.11 Å) S–S bond lengths. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one S2- atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share a cornercorner with one SCa2Sn2 trigonal pyramid and an edgeedge with one SCa3Sn trigonal pyramid. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the ninth S2- site, S2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the fourteenth S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share corners with three SCa2Sn2 trigonal pyramids and an edgeedge with one SCa3Sn trigonal pyramid. In the fifteenth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn trigonal pyramids. In the sixteenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Ca2+ and one S2- atom. In the seventeenth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share a cornercorner with one SCa3Sn trigonal pyramid and an edgeedge with one SCa2Sn2 trigonal pyramid. In the eighteenth S2- site, S2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share a cornercorner with one CaS6 pentagonal pyramid, corners with two equivalent SnS4 tetrahedra, and an edgeedge with one CaS7 pentagonal bipyramid. There are a spread of Ca–S bond distances ranging from 2.80–2.96 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 2.74–3.12 Å. In the third Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted edge-sharing CaS7 pentagonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.80–3.27 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.74–3.29 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.76–3.34 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.25 Å. In the seventh Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with two equivalent CaS6 pentagonal pyramids and edges with two equivalent SnS4 tetrahedra. There are a spread of Ca–S bond distances ranging from 2.85–2.94 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.63–3.23 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS6 pentagonal pyramids and an edgeedge with one CaS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.40–2.67 Å. In the third Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.62 Å) and one longer (2.72 Å) Sn–S bond lengths. In the fourth Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.50–3.25 Å. In the fifth Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.63–2.97 Å. In the sixth Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.50–2.93 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form corner-sharing SCa2Sn2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the third S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted corner-sharing SCa2Sn2 tetrahedra. In the fourth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with four SCa3Sn tetrahedra, a cornercorner with one SCa2Sn2 trigonal pyramid, and edges with two equivalent SCa2Sn2 trigonal pyramids. In the fifth S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share corners with three SCa3Sn tetrahedra, a cornercorner with one SCa2Sn2 trigonal pyramid, and edges with two equivalent SCa3Sn tetrahedra. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Ca2+, two Sn4+, and one S2- atom. The S–S bond length is 2.10 Å. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Sn4+ atoms. In the eighth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the tenth 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 2.12 Å. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+, one Sn4+, and one S2- atom. In the twelfth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share a cornercorner with one SCa3Sn tetrahedra, corners with two equivalent SCa2Sn2 trigonal pyramids, and an edgeedge with one SCa3Sn tetrahedra. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.12 Å. In the fourteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one S2- atom. The S–S bond length is 2.10 Å. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Ca2+ and two S2- atoms. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. In the eighteenth 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 SCa2Sn2 trigonal pyramids, and an edgeedge with one SCa3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen 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 2.72–3.34 Å. In the second Ca2+ site, Ca2+ is bonded to eight S2- atoms to form distorted CaS8 hexagonal bipyramids that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS5 trigonal bipyramid, edges with four CaS7 pentagonal bipyramids, an edgeedge with one SnS4 tetrahedra, and a faceface with one SnS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ca–S bond distances ranging from 2.78–3.46 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with three CaS7 pentagonal bipyramids, a cornercorner with one SnS5 trigonal bipyramid, corners with two SnS4 trigonal pyramids, and edges with two CaS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.77–3.21 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form CaS7 pentagonal bipyramids that share a cornercorner with one CaS6 octahedra, corners with two SnS4 tetrahedra, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS8 hexagonal bipyramid, an edgeedge with one CaS6 octahedra, edges with three CaS7 pentagonal bipyramids, and an edgeedge with one SnS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of Ca–S bond distances ranging from 2.83–3.11 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.74–2.86 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.80–3.20 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.73–3.31 Å. In the eighth 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 2.78–3.23 Å. In the ninth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one SnS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS4 trigonal pyramid, edges with two CaS6 octahedra, edges with two CaS7 pentagonal bipyramids, and an edgeedge with one SnS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ca–S bond distances ranging from 2.73–3.38 Å. In the tenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share a cornercorner with one CaS8 hexagonal bipyramid, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS6 octahedra, edges with two CaS7 pentagonal bipyramids, and an edgeedge with one SnS4 trigonal pyramid. There are a spread of Ca–S bond distances ranging from 2.71–2.88 Å. In the eleventh Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one CaS6 octahedra, an edgeedge with one SnS6 octahedra, an edgeedge with one CaS7 pentagonal bipyramid, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one SnS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ca–S bond distances ranging from 2.79–3.07 Å. In the twelfth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, an edgeedge with one CaS8 hexagonal bipyramid, and an edgeedge with one CaS5 trigonal bipyramid. There are a spread of Ca–S bond distances ranging from 2.85–3.08 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share a cornercorner with one CaS7 pentagonal bipyramid, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, and an edgeedge with one SnS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.68–3.03 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS8 hexagonal bipyramid, and edges with two CaS7 pentagonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.78–2.86 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share a cornercorner with one SnS6 octahedra, corners with two SnS4 tetrahedra, a cornercorner with one CaS5 trigonal bipyramid, a cornercorner with one SnS5 trigonal bipyramid, an edgeedge with one CaS6 octahedra, and edges with two CaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ca–S bond distances ranging from 2.78–3.16 Å. In the sixteenth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one CaS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one CaS5 trigonal bipyramid, corners with two SnS5 trigonal bipyramids, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS8 hexagonal bipyramid, an edgeedge with one CaS6 octahedra, and edges with two CaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ca–S bond distances ranging from 2.79–3.14 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.75–3.19 Å. In the eighteenth Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share a cornercorner with one CaS8 hexagonal bipyramid, a cornercorner with one CaS6 octahedra, a cornercorner with one SnS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 62–76°. There are a spread of Ca–S bond distances ranging from 2.82–2.96 Å. There are eighteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.52 Å) and one longer (2.59 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 tetrahedra that share corners with two CaS6 octahedra, corners with three CaS7 pentagonal bipyramids, a cornercorner with one SnS5 trigonal bipyramid, and a cornercorner with one SnS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Sn–S bond distances ranging from 2.40–2.62 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS7 pentagonal bipyramid, a cornercorner with one SnS4 tetrahedra, a cornercorner with one CaS5 trigonal bipyramid, an edgeedge with one CaS7 pentagonal bipyramid, and an edgeedge with one CaS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sn–S bond distances ranging from 2.54–2.84 Å. In the fourth Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with two CaS7 pentagonal bipyramids and corners with two CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.48–2.67 Å. In the fifth 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 2.59–2.74 Å. In the sixth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS7 pentagonal bipyramid, a cornercorner with one CaS5 trigonal bipyramid, a cornercorner with one SnS4 trigonal pyramid, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sn–S bond distances ranging from 2.42–2.51 Å. In the seventh Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.61 Å) and one longer (2.68 Å) Sn–S bond lengths. In the eighth Sn4+ site, Sn4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.60–2.67 Å. In the ninth Sn4+ site, Sn4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.57–2.85 Å. In the tenth Sn4+ site, Sn4+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.50 Å) and one longer (2.68 Å) Sn–S bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 trigonal pyramids that share corners with two CaS6 octahedra, a cornercorner with one CaS7 pentagonal bipyramid, corners with two SnS4 tetrahedra, a cornercorner with one SnS4 trigonal pyramid, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–77°. There are a spread of Sn–S bond distances ranging from 2.67–2.97 Å. In the twelfth 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 2.45–2.65 Å. In the thirteenth Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.50–3.06 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 trigonal pyramids that share a cornercorner with one CaS6 octahedra, corners with three CaS7 pentagonal bipyramids, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS6 octahedra, and a faceface with one CaS8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of Sn–S bond distances ranging from 2.43–2.48 Å. In the fifteenth Sn4+ site, Sn4+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.39–2.60 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS6 octahedra, corners with two CaS7 pentagonal bipyramids, a cornercorner with one CaS5 trigonal bipyramid, and an edgeedge with one CaS8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sn–S bond distances ranging from 2.38–2.51 Å. In the seventeenth Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with two CaS6 octahedra, corners with two CaS7 pentagonal bipyramids, a cornercorner with one SnS4 tetrahedra, and edges with two CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 69–74°. There are a spread of Sn–S bond distances ranging from 2.46–2.85 Å. In the eighteenth 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 2.50–2.75 Å. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ca2+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. The S–S b

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with four SnS4 tetrahedra, edges with two equivalent CaS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and edges with two SnS4 tetrahedra. There are a spread of Ca–S bond distances ranging from 2.96–3.05 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with five SnS4 tetrahedra, edges with two equivalent CaS7 pentagonal bipyramids, and an edgeedge with one SnS4 tetrahedra. There are a spread of Ca–S bond distances ranging from 2.82–3.05 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.08 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 tetrahedra that share corners with three equivalent CaS6 octahedra, a cornercorner with one CaS7 pentagonal bipyramid, corners with two SnS4 tetrahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Sn–S bond distances ranging from 2.37–2.48 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 tetrahedra that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS7 pentagonal bipyramid, corners with two SnS4 tetrahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Sn–S bond distances ranging from 2.34–2.49 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CaS6 octahedra, corners with two equivalent CaS7 pentagonal bipyramids, corners with two SnS4 tetrahedra, and an edgeedge with one CaS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Sn–S bond distances ranging from 2.39–2.44 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the second S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the third S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the fifth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra. In the sixth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the seventh S2- site, S2- is bonded in a trigonal planar geometry to two Ca2+ and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a trigonal planar geometry to two Ca2+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.89–3.26 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.92–3.11 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six SnS4 tetrahedra. There are four shorter (2.80 Å) and two longer (2.82 Å) Ca–S bond lengths. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. There are four shorter (2.58 Å) and two longer (2.60 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent CaS6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Sn–S bond lengths are 2.41 Å. In the third Sn4+ site, Sn4+ is bonded to four equivalent S2- atoms to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Sn–S bond lengths are 2.44 Å. In the fourth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS6 octahedra and corners with two equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Sn–S bond distances ranging from 2.38–2.47 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with eleven SCa3Sn tetrahedra, corners with two equivalent SCa2Sn2 trigonal pyramids, edges with two SCa3Sn tetrahedra, and an edgeedge with one SCa2Sn2 trigonal pyramid. In the second S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with ten SCa3Sn tetrahedra, a cornercorner with one SCa2Sn2 trigonal pyramid, edges with three SCa3Sn tetrahedra, and an edgeedge with one SCa2Sn2 trigonal pyramid. In the third S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share corners with nine SCa3Sn tetrahedra, corners with two equivalent SCa2Sn2 trigonal pyramids, and edges with three SCa3Sn tetrahedra. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn4+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 tetrahedra that share corners with nine SCa3Sn tetrahedra, corners with three equivalent SCa2Sn2 trigonal pyramids, edges with two equivalent SCa3Sn tetrahedra, and an edgeedge with one SCa2Sn2 trigonal pyramid. In the sixth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with nine SCa3Sn tetrahedra, corners with three equivalent SCa2Sn2 trigonal pyramids, and edges with four SCa2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.87–3.35 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.91–3.39 Å. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.91–3.16 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.91–3.35 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.85–3.43 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.86–3.37 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.90–3.36 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.49 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.36–2.47 Å. In the third Sn4+ site, Sn4+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.35–2.48 Å. In the fourth Sn4+ site, Sn4+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.35–2.48 Å. In the fifth Sn4+ site, Sn4+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.34–2.49 Å. In the sixth Sn4+ site, Sn4+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.35–2.47 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate 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 a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the seventh S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the twelfth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the thirteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the sixteenth S2- site, S2- is bonded in a see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the seventeenth S2- site, S2- is bonded in a see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗