Materials Data on Ca2SnS4 by Materials Project
Abstract
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 thirdmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-866539
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ca2SnS4; Ca-S-Sn
- OSTI Identifier:
- 1311596
- DOI:
- https://doi.org/10.17188/1311596
Citation Formats
The Materials Project. Materials Data on Ca2SnS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1311596.
The Materials Project. Materials Data on Ca2SnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1311596
The Materials Project. 2020.
"Materials Data on Ca2SnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1311596. https://www.osti.gov/servlets/purl/1311596. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1311596,
title = {Materials Data on Ca2SnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1311596},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}