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Title: Materials Data on CaSn2S5 by Materials Project

Abstract

CaSn2S5 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded in a hexagonal planar geometry to six equivalent S2- atoms. All Ca–S bond lengths are 3.25 Å. Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.43 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Sn4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-866847
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; CaSn2S5; Ca-S-Sn
OSTI Identifier:
1311711
DOI:
https://doi.org/10.17188/1311711

Citation Formats

The Materials Project. Materials Data on CaSn2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311711.
The Materials Project. Materials Data on CaSn2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1311711
The Materials Project. 2020. "Materials Data on CaSn2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1311711. https://www.osti.gov/servlets/purl/1311711. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1311711,
title = {Materials Data on CaSn2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSn2S5 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded in a hexagonal planar geometry to six equivalent S2- atoms. All Ca–S bond lengths are 3.25 Å. Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.43 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Sn4+ atoms.},
doi = {10.17188/1311711},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}