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Title: Materials Data on Cu2SnS3 by Materials Project

Abstract

Cu2SnS3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SnS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SnS4 tetrahedra and corners with seven CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.34 Å) Cu–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and corners with ten CuS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.54 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+ and two equivalent Sn4+ atoms to form corner-sharing SCu2Sn2 tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra. In the third S2- site, S2-more » is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra.« less

Publication Date:
Other Number(s):
mp-10519
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cu2SnS3; Cu-S-Sn
OSTI Identifier:
1187174
DOI:
https://doi.org/10.17188/1187174

Citation Formats

The Materials Project. Materials Data on Cu2SnS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187174.
The Materials Project. Materials Data on Cu2SnS3 by Materials Project. United States. doi:https://doi.org/10.17188/1187174
The Materials Project. 2020. "Materials Data on Cu2SnS3 by Materials Project". United States. doi:https://doi.org/10.17188/1187174. https://www.osti.gov/servlets/purl/1187174. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1187174,
title = {Materials Data on Cu2SnS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2SnS3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SnS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SnS4 tetrahedra and corners with seven CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.34 Å) Cu–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and corners with ten CuS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.54 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+ and two equivalent Sn4+ atoms to form corner-sharing SCu2Sn2 tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra.},
doi = {10.17188/1187174},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}