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77 records · Page 5
All sourcesNASA NTRSDOE OSTI
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.

36 MATERIALS SCIENCE↗