Materials Data on Ca2SnS4 by Materials Project
Ca2SnS4 is Ilmenite-like structured and crystallizes in the orthorhombic C222_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 2.76–3.23 Å. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of Sn–S bond distances ranging from 2.53–2.72 Å. There are three 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 equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted face-sharing SCa4Sn2 octahedra. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ca2+ and one Sn4+ atom.
- 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:
- 1311703
- Report Number(s):
- mp-866829
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Ca2SnS4 by Materials Project
Materials Data on Ca2SnS4 by Materials Project