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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 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 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 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 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 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 Ca4Sn3S10 by Materials Project

Ca4Sn3S10 crystallizes in the orthorhombic Pbca 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 eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.52 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent SnS6 octahedra, corners with eight equivalent CaS6 octahedra, edges with two equivalent SnS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 43–72°. There are a spread of Ca–S bond distances ranging from 2.78–2.99 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 38–44°. There are a spread of Sn–S bond distances ranging from 2.58–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent 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 36–63°. There are a spread of Sn–S bond distances ranging from 2.51–2.66 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with six equivalent SCa3Sn tetrahedra, a cornercorner with one SCa3Sn2 trigonal bipyramid, a cornercorner with one SCa2Sn2 trigonal pyramid, and edges with two equivalent SCa3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded to three Ca2+ and two equivalent Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share a cornercorner with one SCa3Sn tetrahedra, corners with four equivalent SCa2Sn2 trigonal pyramids, edges with two equivalent SCa3Sn tetrahedra, edges with two equivalent SCa3Sn2 trigonal bipyramids, and an edgeedge with one SCa2Sn2 trigonal pyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share a cornercorner with one SCa3Sn tetrahedra, corners with four equivalent SCa3Sn2 trigonal bipyramids, corners with three equivalent SCa2Sn2 trigonal pyramids, and an edgeedge with one SCa3Sn2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSn2S5 by Materials Project

CaSn2S5 crystallizes in the triclinic P-1 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 2.81–3.27 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are two shorter (2.42 Å) and two longer (2.43 Å) Sn–S bond lengths. In the second 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 51°. There are a spread of Sn–S bond distances ranging from 2.51–2.64 Å. In the third 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 51°. There are a spread of Sn–S bond distances ranging from 2.51–2.64 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSn(S)3 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four 7440-31-5 molecules, four calcium molecules, four hydrogen disulfide molecules, and four hydrogen sulfide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Sn3S8 by Materials Project

Ca2Sn3S8 is Ilmenite-like structured and crystallizes in the trigonal R-3m 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 six equivalent SnS6 octahedra, edges with three equivalent SnS6 octahedra, and edges with three equivalent CaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.82 Å) and three longer (2.88 Å) Ca–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four equivalent CaS6 pentagonal pyramids, edges with four equivalent SnS6 octahedra, and edges with two equivalent CaS6 pentagonal pyramids. There are four shorter (2.59 Å) and two longer (2.62 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sn4+ atoms. 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 trigonal pyramids.

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