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All sourcesNASA NTRSDOE OSTI
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↗