U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSnS3 by Materials Project
Abstract
CaSnS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with five equivalent SnS4 tetrahedra, edges with two equivalent CaS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Ca–S bond distances ranging from 2.80–3.29 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with five equivalent CaS6 octahedra, corners with two equivalent SnS4 tetrahedra, and an edgeedge with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 59–75°. There are a spread of Sn–S bond distances ranging from 2.36–2.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-866941
- 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; CaSnS3; Ca-S-Sn
- OSTI Identifier:
- 1311728
- DOI:
- https://doi.org/10.17188/1311728
Citation Formats
The Materials Project. Materials Data on CaSnS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1311728.
The Materials Project. Materials Data on CaSnS3 by Materials Project. United States. doi:https://doi.org/10.17188/1311728
The Materials Project. 2020.
"Materials Data on CaSnS3 by Materials Project". United States. doi:https://doi.org/10.17188/1311728. https://www.osti.gov/servlets/purl/1311728. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1311728,
title = {Materials Data on CaSnS3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSnS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with five equivalent SnS4 tetrahedra, edges with two equivalent CaS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Ca–S bond distances ranging from 2.80–3.29 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with five equivalent CaS6 octahedra, corners with two equivalent SnS4 tetrahedra, and an edgeedge with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 59–75°. There are a spread of Sn–S bond distances ranging from 2.36–2.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra.},
doi = {10.17188/1311728},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}