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Title: Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent CaS6 octahedra, corners with six equivalent SnS6 octahedra, edges with two equivalent CaS6 octahedra, and faces with two equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–86°. There are a spread of Ca–S bond distances ranging from 2.84–2.94 Å. Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share corners with six equivalent CaS6 octahedra, corners with six equivalent SnS6 octahedra, and faces with two equivalent CaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–86°. There are a spread of Sn–S bond distances ranging from 2.70–2.93 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Sn4+, and one S2- atom. The S–S bond length is 2.29 Å.

Authors:
Publication Date:
Other Number(s):
mp-866917
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:
1311725
DOI:
https://doi.org/10.17188/1311725

Citation Formats

The Materials Project. Materials Data on CaSnS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311725.
The Materials Project. Materials Data on CaSnS3 by Materials Project. United States. doi:https://doi.org/10.17188/1311725
The Materials Project. 2020. "Materials Data on CaSnS3 by Materials Project". United States. doi:https://doi.org/10.17188/1311725. https://www.osti.gov/servlets/purl/1311725. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1311725,
title = {Materials Data on CaSnS3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSnS3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent CaS6 octahedra, corners with six equivalent SnS6 octahedra, edges with two equivalent CaS6 octahedra, and faces with two equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–86°. There are a spread of Ca–S bond distances ranging from 2.84–2.94 Å. Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share corners with six equivalent CaS6 octahedra, corners with six equivalent SnS6 octahedra, and faces with two equivalent CaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–86°. There are a spread of Sn–S bond distances ranging from 2.70–2.93 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Sn4+, and one S2- atom. The S–S bond length is 2.29 Å.},
doi = {10.17188/1311725},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}