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DOE OSTI2020

Materials Data on CaSn3S7 by Materials Project

CaSn3S7 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.73–3.53 Å. There are two inequivalent Sn4+ sites. In the first 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 2.33–2.61 Å. In the second Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are one shorter (2.33 Å) and four longer (2.65 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded to one Ca2+ and three Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCaSn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSn2S5 by Materials Project

CaSn2S5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.94–3.14 Å. 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 four equivalent SnS5 square pyramids and edges with two equivalent SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 square pyramids that share corners with four equivalent SnS6 octahedra and an edgeedge with one SnS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Sn–S bond distances ranging from 2.48–2.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 tetrahedra. 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 two equivalent Ca2+ and two equivalent 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 distorted trigonal planar geometry to three Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSn2S5 by Materials Project

CaSn2S5 is Baddeleyite-derived structured and 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 2.90–3.13 Å. Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.34–2.48 Å. There are three 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 3-coordinate geometry to two equivalent Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are four shorter (2.86 Å) and four longer (3.49 Å) Ca–S bond lengths. Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are one shorter (2.37 Å) and four longer (2.56 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent 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 corner and edge-sharing SCa2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSn5S11 by Materials Project

CaSn5S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted pentagonal planar geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.24 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Sn–S bond distances ranging from 2.50–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of Sn–S bond distances ranging from 2.56–2.68 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–59°. There are a spread of Sn–S bond distances ranging from 2.47–2.77 Å. In the fourth Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sn–S bond distances ranging from 2.52–2.67 Å. In the fifth Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–42°. There are a spread of Sn–S bond distances ranging from 2.49–2.92 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one Ca2+ and three Sn4+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the tenth S2- site, S2- is bonded in a T-shaped geometry to three Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a hexagonal planar geometry to six S2- atoms. There are four shorter (3.40 Å) and two longer (3.41 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a hexagonal planar geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 3.39–3.41 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to three S2- atoms. There are one shorter (2.94 Å) and two longer (2.95 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 a mixture of face and corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.48 Å) and three longer (2.59 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form face-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.53–2.64 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 face and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second S2- site, S2- is bonded to four Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted face and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.68–3.48 Å. In the second 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 2.84–2.97 Å. In the third 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 2.92–2.98 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of face and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Sn–S bond distances ranging from 2.50–2.76 Å. 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 0–43°. There are a spread of Sn–S bond distances ranging from 2.51–2.80 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form face-sharing SnS6 octahedra. There are two shorter (2.55 Å) and four longer (2.60 Å) Sn–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to four Ca2+ and two equivalent Sn4+ atoms to form SCa4Sn2 octahedra that share corners with two equivalent SCa4Sn2 octahedra and corners with eight equivalent SCa2Sn2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share corners with two equivalent SCa4Sn2 octahedra and edges with two equivalent SCa2Sn2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 35–67°. 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 3-coordinate geometry to one Ca2+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SnS4 by Materials Project

Ca2SnS4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent SnS4 tetrahedra and edges with six equivalent CaS6 octahedra. All Ca–S bond lengths are 2.82 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with twelve equivalent CaS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Sn–S bond lengths are 2.45 Å. S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ca2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Sn3S8 by Materials Project

Ca2Sn3S8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–2.95 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are four shorter (2.56 Å) and two longer (2.62 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.54–2.66 Å. There are three inequivalent S2- sites. In the first 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 second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to one 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 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.06 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 2.43–2.59 Å. There are three inequivalent S2- sites. In the first 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 tetrahedra. 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 in a distorted trigonal planar geometry to two equivalent Ca2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four 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 2.91–3.23 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–3.18 Å. In the third 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 2.73–2.96 Å. In the fourth 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 2.74–3.21 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 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.55–2.70 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.53–2.68 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn4+ atoms. In the second S2- site, S2- is bonded to two 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 in a 4-coordinate geometry to two Ca2+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 trigonal pyramids. In the sixth S2- site, S2- is bonded in a see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the seventh S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two equivalent Sn4+ atoms. In the eighth S2- site, S2- is bonded in a T-shaped geometry to one Ca2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Sn3S11 by Materials Project

Ca5Sn3S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first 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 2.88–3.11 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 2.82–3.17 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent CaS6 octahedra and corners with six SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ca–S bond distances ranging from 2.78–3.04 Å. In the fourth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with two equivalent CaS6 octahedra, corners with six SnS4 tetrahedra, and an edgeedge with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ca–S bond distances ranging from 2.83–2.90 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 2.76–3.15 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 four CaS6 octahedra and a cornercorner with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are a spread of Sn–S bond distances ranging from 2.37–2.52 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS6 octahedra and a cornercorner with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Sn–S bond distances ranging from 2.37–2.48 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are a spread of Sn–S bond distances ranging from 2.39–2.44 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two 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 to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the sixth 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 seventh 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 eighth 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 ninth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted corner-sharing SCa3Sn trigonal pyramids. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom.

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. 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 four 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 2.95–3.02 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 CaS6 octahedra, 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 2.83–3.04 Å. In the third 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 CaS6 octahedra, 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 2.82–3.06 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 four 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 40–65°. There are a spread of Sn–S bond distances ranging from 2.36–2.48 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 tetrahedra that share corners with four 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 41–67°. There are a spread of Sn–S bond distances ranging from 2.34–2.48 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two CaS6 octahedra, corners with two equivalent CaS7 pentagonal bipyramids, corners with two SnS4 tetrahedra, and edges with two CaS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Sn–S bond distances ranging from 2.39–2.43 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 corner and edge-sharing SCa3Sn tetrahedra. In the second S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra. In the third S2- site, S2- is bonded in a trigonal planar geometry to two Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a trigonal planar geometry to two Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn4+ atoms. 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 to three Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra. 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 to three Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Sn3S10 by Materials Project

Ca4Sn3S10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four 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 2.81–3.38 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 2.82–3.41 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two SnS6 octahedra, corners with six 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 34–65°. There are a spread of Ca–S bond distances ranging from 2.75–3.00 Å. In the fourth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two SnS6 octahedra, corners with six 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 34–64°. There are a spread of Ca–S bond distances ranging from 2.76–3.02 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Sn–S bond distances ranging from 2.59–2.63 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two CaS6 octahedra, corners with five SnS6 octahedra, edges with two equivalent CaS6 octahedra, and a faceface with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Sn–S bond distances ranging from 2.50–2.68 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two CaS6 octahedra, corners with five SnS6 octahedra, edges with two equivalent CaS6 octahedra, and a faceface with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Sn–S bond distances ranging from 2.51–2.66 Å. There are ten 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 to two Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share a cornercorner with one SCa3Sn2 square pyramid, corners with three equivalent SCa3Sn2 trigonal bipyramids, corners with three equivalent SCa2Sn2 trigonal pyramids, and an edgeedge with one SCa3Sn2 square 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 three equivalent SCa3Sn2 square pyramids, a cornercorner with one SCa3Sn2 trigonal bipyramid, corners with three equivalent SCa2Sn2 trigonal pyramids, and an edgeedge with one SCa3Sn2 trigonal bipyramid. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Sn4+ atom. 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 three Ca2+ and two Sn4+ atoms to form distorted SCa3Sn2 square pyramids that share corners with four SCa2Sn2 trigonal pyramids, edges with two equivalent SCa3Sn2 trigonal bipyramids, and an edgeedge with one SCa2Sn2 trigonal pyramid. In the seventh S2- site, S2- is bonded to three Ca2+ and two Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with four SCa2Sn2 trigonal pyramids, edges with two equivalent SCa3Sn2 square pyramids, and an edgeedge with one SCa2Sn2 trigonal pyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two Sn4+ atoms. In the ninth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSn2S5 by Materials Project

CaSn2S5 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two CaSn2S5 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted pentagonal planar geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.14 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 two equivalent SnS6 octahedra and corners with four equivalent SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–S bond distances ranging from 2.51–2.71 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–70°. There are a spread of Sn–S bond distances ranging from 2.40–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. 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 in a bent 120 degrees geometry to two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 is Esseneite-derived structured and 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 in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.92–3.25 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 2.79–3.47 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with six SnS4 tetrahedra and an edgeedge with one CaS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.86–3.00 Å. There are three inequivalent Sn4+ sites. In the first 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 SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Sn–S bond distances ranging from 2.38–2.43 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CaS6 octahedra and corners with two SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Sn–S bond distances ranging from 2.36–2.46 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three equivalent CaS6 octahedra and corners with two SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–70°. There are a spread of Sn–S bond distances ranging from 2.38–2.44 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra. 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 in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ca2+ and one Sn4+ atom. In the eighth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one Ca2+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSn3S7 by Materials Project

CaSn3S7 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 2.74–3.27 Å. There are two inequivalent Sn4+ sites. In the first 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 2.32–2.67 Å. In the second 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 2.32–2.62 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ca2+ and three Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCaSn3 tetrahedra. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3SnS5 by Materials Project

Ca3SnS5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first 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 2.81–3.38 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with two CaS6 pentagonal pyramids, corners with four SnS4 tetrahedra, and faces with two CaS6 pentagonal pyramids. There are a spread of Ca–S bond distances ranging from 2.74–3.18 Å. In the third 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 2.81–3.06 Å. In the fourth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with two equivalent CaS6 pentagonal pyramids, corners with four SnS4 tetrahedra, and faces with two equivalent CaS6 pentagonal pyramids. There are a spread of Ca–S bond distances ranging from 2.75–3.14 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 2.81–3.37 Å. In the sixth 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 2.81–3.03 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three CaS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.36–2.38 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six CaS6 pentagonal pyramids. There are one shorter (2.35 Å) and three longer (2.37 Å) Sn–S bond lengths. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three CaS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.43–2.45 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form SCa3Sn tetrahedra that share corners with six SCa6 octahedra, corners with three SCa3Sn tetrahedra, and corners with three SCa3Sn trigonal pyramids. The corner-sharing octahedra tilt angles range from 19–64°. In the second S2- site, S2- is bonded to six Ca2+ atoms to form SCa6 octahedra that share corners with three equivalent SCa3Sn tetrahedra, corners with three SCa3Sn trigonal pyramids, edges with three SCa3Sn tetrahedra, and a faceface with one SCa6 octahedra. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.65 Å. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. In the seventh S2- site, S2- is bonded to six Ca2+ atoms to form distorted SCa6 octahedra that share corners with six SCa3Sn tetrahedra, a faceface with one SCa6 octahedra, and faces with three SCa3Sn trigonal pyramids. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Ca2+ atoms. In the ninth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share a cornercorner with one SCa6 octahedra, corners with three SCa3Sn tetrahedra, corners with four SCa3Sn trigonal pyramids, and a faceface with one SCa6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the tenth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share a cornercorner with one SCa6 octahedra, corners with five SCa3Sn tetrahedra, corners with two equivalent SCa3Sn trigonal pyramids, and an edgeedge with one SCa6 octahedra. The corner-sharing octahedral tilt angles are 65°. In the eleventh S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share a cornercorner with one SCa6 octahedra, corners with three SCa3Sn tetrahedra, corners with four equivalent SCa3Sn trigonal pyramids, and a faceface with one SCa6 octahedra. The corner-sharing octahedral tilt angles are 33°. 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 SCa6 octahedra, corners with five SCa3Sn tetrahedra, corners with two SCa3Sn trigonal pyramids, and an edgeedge with one SCa6 octahedra. The corner-sharing octahedral tilt angles are 65°.

36 MATERIALS SCIENCE↗