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DOE OSTI2020

Materials Data on Ca3Sn2S7 by Materials Project

Ca3Sn2S7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.11 Å) and four longer (3.12 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.92–3.30 Å. Sn4+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.40–2.86 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to four Ca2+ and one Sn4+ atom to form distorted SCa4Sn square pyramids that share corners with two equivalent SCa4Sn2 octahedra, corners with eight SCa4Sn square pyramids, edges with five SCa4Sn square pyramids, a faceface with one SCa4Sn2 octahedra, and a faceface with one SCa4Sn square pyramid. The corner-sharing octahedral tilt angles are 59°. In the third S2- site, S2- is bonded to four Ca2+ and one Sn4+ atom to form distorted SCa4Sn square pyramids that share corners with three equivalent SCa4Sn2 octahedra, corners with eight SCa4Sn square pyramids, an edgeedge with one SCa4Sn2 octahedra, edges with five SCa4Sn square pyramids, and a faceface with one SCa4Sn square pyramid. The corner-sharing octahedra tilt angles range from 7–33°. In the fourth S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Sn4+ atoms to form SCa4Sn2 octahedra that share corners with ten SCa4Sn square pyramids, edges with two equivalent SCa4Sn2 octahedra, edges with two equivalent SCa4Sn square pyramids, and faces with two equivalent SCa4Sn square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Sn2S7 by Materials Project

Ca3Sn2S7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form distorted CaS12 cuboctahedra that share corners with four equivalent CaS12 cuboctahedra, faces with four equivalent CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. There are a spread of Ca–S bond distances ranging from 3.27–3.54 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.24 Å) and four longer (3.26 Å) Ca–S bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.69–3.20 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.69–3.17 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Sn–S bond distances ranging from 2.39–2.60 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share corners with five equivalent SnS6 octahedra and faces with four equivalent CaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Sn–S bond distances ranging from 2.41–2.65 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a linear geometry to one Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a linear geometry to one Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded to four Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Sn4+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Sn4+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Sn4+ atoms.

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 seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with two equivalent CaS7 pentagonal bipyramids, corners with five equivalent SnS5 trigonal bipyramids, edges with four equivalent CaS7 pentagonal bipyramids, and edges with three equivalent SnS5 trigonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.80–3.19 Å. Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with five equivalent CaS7 pentagonal bipyramids, corners with two equivalent SnS5 trigonal bipyramids, edges with three equivalent CaS7 pentagonal bipyramids, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.45–2.62 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3SnS5 by Materials Project

Ca3SnS5 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.76–3.03 Å. Sn4+ is bonded to six equivalent S2- atoms to form distorted face-sharing SnS6 octahedra. There are three shorter (2.61 Å) and three longer (2.62 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Ca2+ atoms to form distorted SCa6 octahedra that share corners with six equivalent SCa6 octahedra, corners with six equivalent SCa3Sn2 trigonal bipyramids, edges with three equivalent SCa6 octahedra, edges with six equivalent SCa3Sn2 trigonal bipyramids, and faces with two equivalent SCa6 octahedra. The corner-sharing octahedral tilt angles are 24°. In the second S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Sn4+ atoms to form SCa3Sn2 trigonal bipyramids that share corners with four equivalent SCa6 octahedra, corners with ten equivalent SCa3Sn2 trigonal bipyramids, edges with four equivalent SCa6 octahedra, and faces with two equivalent SCa3Sn2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SnS4 by Materials Project

Ca2SnS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with six equivalent CaS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Ca–S bond distances ranging from 2.72–2.98 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with twelve equivalent CaS6 octahedra, edges with two equivalent SnS6 octahedra, and faces with two equivalent CaS6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are two shorter (2.46 Å) and four longer (2.72 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms.

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 to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 49–73°. There are a spread of Ca–S bond distances ranging from 2.72–2.94 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 49–73°. There are a spread of Ca–S bond distances ranging from 2.68–2.97 Å. Sn4+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sn–S bond distances ranging from 2.55–3.00 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ca2+ and two equivalent Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with two equivalent SCa3Sn tetrahedra, edges with two equivalent SCa3Sn tetrahedra, and edges with two equivalent SCa3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with two equivalent SCa3Sn tetrahedra, corners with two equivalent SCa3Sn2 trigonal bipyramids, and edges with two equivalent SCa3Sn2 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms.

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 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 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 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 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↗
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↗