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 CaS6 octahedra that share corners with three equivalent CaS6 octahedra, corners with four equivalent SnS7 pentagonal bipyramids, edges with six CaS6 octahedra, and an edgeedge with one SnS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ca–S bond distances ranging from 2.70–2.97 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with three equivalent CaS6 octahedra, corners with four equivalent SnS7 pentagonal bipyramids, edges with four CaS6 octahedra, and edges with four equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ca–S bond distances ranging from 2.64–2.94 Å. Sn4+ is bonded to seven S2- atoms to form distorted SnS7 pentagonal bipyramids that share corners with eight CaS6 octahedra, edges with five CaS6 octahedra, edges with two equivalent SnS7 pentagonal bipyramids, and faces with two equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Sn–S bond distances ranging from 2.68–2.89 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ca2+ atoms. In the third S2- site, S2- is bonded to three Ca2+ and two equivalent Sn4+ atoms to form distorted edge-sharing SCa3Sn2 square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Sn4+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1311580
- Report Number(s):
- mp-866496
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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