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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 in a 6-coordinate geometry to six S2- atoms. There are two shorter (2.78 Å) and four longer (2.85 Å) Ca–S bond lengths. Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S2- atoms. There are two shorter (2.55 Å) and two longer (3.14 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Ca2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-866894
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:
1311724
DOI:
https://doi.org/10.17188/1311724

Citation Formats

The Materials Project. Materials Data on CaSnS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311724.
The Materials Project. Materials Data on CaSnS3 by Materials Project. United States. doi:https://doi.org/10.17188/1311724
The Materials Project. 2020. "Materials Data on CaSnS3 by Materials Project". United States. doi:https://doi.org/10.17188/1311724. https://www.osti.gov/servlets/purl/1311724. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1311724,
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 in a 6-coordinate geometry to six S2- atoms. There are two shorter (2.78 Å) and four longer (2.85 Å) Ca–S bond lengths. Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S2- atoms. There are two shorter (2.55 Å) and two longer (3.14 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Ca2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms.},
doi = {10.17188/1311724},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}