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All sourcesNASA NTRSDOE OSTI
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 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 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 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↗