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DOE OSTI2020

Materials Data on Ca3Sn4S11 by Materials Project

Ca3Sn4S11 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 2.82–3.27 Å. In the second Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with two equivalent SnS6 octahedra and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–62°. There are a spread of Ca–S bond distances ranging from 2.84–3.06 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 2.75–3.11 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.51–2.98 Å. In the second Sn4+ site, Sn4+ is bonded in a 1-coordinate geometry to seven S2- atoms. There are a spread of Sn–S bond distances ranging from 2.57–3.30 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CaS7 pentagonal bipyramids and an edgeedge with one SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.52–2.64 Å. In the fourth Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.60–3.11 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.12 Å. In the third S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form a mixture of corner and edge-sharing SCa2Sn2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.12 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the seventh 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 eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two Sn4+, and one S2- atom. The S–S bond length is 2.10 Å. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one S2- atom. In the tenth S2- site, S2- is bonded to one Ca2+ and three Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCaSn3 trigonal pyramids. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two Ca2+ and three Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SnS4 by Materials Project

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

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 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.94–3.14 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.48–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to four equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa4Sn square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SnS4 by Materials Project

Ca2SnS4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one CaS6 pentagonal pyramid, corners with two equivalent SnS4 tetrahedra, corners with two equivalent SnS5 trigonal bipyramids, edges with two equivalent CaS6 pentagonal pyramids, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Ca–S bond distances ranging from 2.88–3.38 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 2.90–3.13 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 2.81–3.33 Å. In the fourth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share a cornercorner with one CaS7 pentagonal bipyramid, corners with three equivalent SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, edges with two equivalent CaS7 pentagonal bipyramids, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Ca–S bond distances ranging from 2.86–2.92 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 corners with two equivalent CaS7 pentagonal bipyramids, corners with three equivalent CaS6 pentagonal pyramids, a cornercorner with one SnS5 trigonal bipyramid, and an edgeedge with one CaS7 pentagonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.36–2.42 Å. In the second Sn4+ site, Sn4+ is bonded to five S2- atoms to form distorted SnS5 trigonal bipyramids that share corners with two equivalent CaS7 pentagonal bipyramids, a cornercorner with one CaS6 pentagonal pyramid, a cornercorner with one SnS4 tetrahedra, an edgeedge with one CaS7 pentagonal bipyramid, and an edgeedge with one CaS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.40–2.99 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share corners with four SCa3Sn tetrahedra, a cornercorner with one SCa4Sn trigonal bipyramid, an edgeedge with one SCa3Sn tetrahedra, and an edgeedge with one SCa4Sn trigonal bipyramid. In the second S2- site, S2- is bonded to four 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 5-coordinate geometry to three Ca2+ and two Sn4+ atoms. 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 5-coordinate geometry to four Ca2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with three equivalent SCa3Sn tetrahedra, a cornercorner with one SCa4Sn trigonal bipyramid, a cornercorner with one SCa3Sn trigonal pyramid, an edgeedge with one SCa4Sn trigonal bipyramid, and an edgeedge with one SCa3Sn trigonal pyramid. In the seventh S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form SCa3Sn tetrahedra that share corners with three equivalent SCa3Sn tetrahedra, a cornercorner with one SCa4Sn trigonal bipyramid, corners with three equivalent SCa3Sn trigonal pyramids, and an edgeedge with one SCa4Sn trigonal bipyramid. In the eighth 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 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with twelve CaS12 cuboctahedra, faces with six CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. There are four shorter (3.54 Å) and eight longer (3.55 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with twelve CaS12 cuboctahedra, faces with six CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. All Ca–S bond lengths are 3.54 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent SnS6 octahedra and faces with eight CaS12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.50 Å) and two longer (2.51 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to four Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a linear geometry to four Ca2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SnS4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SnS4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SnS4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with nine equivalent SnS6 octahedra, edges with three equivalent CaS6 pentagonal pyramids, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are three shorter (2.78 Å) and three longer (2.93 Å) Ca–S bond lengths. Sn4+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share corners with nine equivalent CaS6 pentagonal pyramids, edges with three equivalent SnS6 octahedra, and a faceface with one CaS6 pentagonal pyramid. There are three shorter (2.58 Å) and three longer (2.63 Å) Sn–S bond lengths. 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 Ca3Sn2S7 by Materials Project

Ca3Sn2S7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are four shorter (2.87 Å) and one longer (2.90 Å) Ca–S bond lengths. 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 2.71–2.85 Å. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of Sn–S bond distances ranging from 2.52–2.63 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal planar 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 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 to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SnS4 by Materials Project

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 in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.43 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 2.72–3.37 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.34–2.42 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a T-shaped geometry to two Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 3-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 hexagonal P6_3/mmc 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 3.36 Å. Sn4+ is bonded to six equivalent S2- atoms to form face-sharing SnS6 octahedra. All Sn–S bond lengths are 2.55 Å. S2- is bonded in a distorted rectangular 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 monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with four equivalent CaS6 pentagonal pyramids, corners with two equivalent SnS4 tetrahedra, edges with two equivalent CaS6 pentagonal pyramids, edges with two equivalent SnS4 tetrahedra, and faces with two equivalent CaS6 pentagonal pyramids. There are a spread of Ca–S bond distances ranging from 2.86–3.01 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with four equivalent CaS6 pentagonal pyramids, corners with four equivalent SnS4 tetrahedra, edges with two equivalent CaS6 pentagonal pyramids, an edgeedge with one SnS4 tetrahedra, and faces with two equivalent CaS6 pentagonal pyramids. There are a spread of Ca–S bond distances ranging from 2.81–3.00 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six CaS6 pentagonal pyramids and edges with three CaS6 pentagonal pyramids. There are two shorter (2.37 Å) and two longer (2.43 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a T-shaped geometry to two Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a T-shaped geometry to two Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded to four Ca2+ and one Sn4+ atom to form a mixture of face, edge, and corner-sharing SCa4Sn square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.80–3.45 Å. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are two shorter (2.58 Å) and four longer (2.59 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted corner-sharing SCa2Sn2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 is Ilmenite-like structured and crystallizes in the monoclinic C2 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. There are two 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 34–43°. There are a spread of Sn–S bond distances ranging from 2.54–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Sn–S bond distances ranging from 2.54–2.65 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 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 tetrahedra. In the third S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSn2S5 by Materials Project

CaSn2S5 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 3.25 Å. Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.43 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent 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 in a water-like geometry to two equivalent 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. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–3.08 Å. 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 46°. There are two shorter (2.56 Å) and four longer (2.62 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted SCa2Sn2 tetrahedra that share corners with four equivalent SCa2Sn2 tetrahedra, corners with eight equivalent SCa3Sn2 trigonal bipyramids, and edges with six equivalent SCa3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with four equivalent SCa2Sn2 tetrahedra, corners with nine equivalent SCa3Sn2 trigonal bipyramids, edges with three equivalent SCa2Sn2 tetrahedra, and edges with six equivalent SCa3Sn2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3SnS5 by Materials Project

Ca3SnS5 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 in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.26 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 2.68–3.41 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.37–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five 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 corner and edge-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 distorted trigonal non-coplanar geometry to three Ca2+ atoms.

36 MATERIALS SCIENCE↗