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Title: Materials Data on Cd4SiS6 by Materials Project

Abstract

Cd4SiS6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cd–S bond distances ranging from 2.56–2.66 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.61 Å. In the third Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cd–S bond distances ranging from 2.57–3.30 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.64 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four CdS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. There are six inequivalent S2- sites.more » In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Cd2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Cd2+ and one Si4+ atom. In the sixth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-18179
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; Cd4SiS6; Cd-S-Si
OSTI Identifier:
1192952
DOI:
https://doi.org/10.17188/1192952

Citation Formats

The Materials Project. Materials Data on Cd4SiS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192952.
The Materials Project. Materials Data on Cd4SiS6 by Materials Project. United States. doi:https://doi.org/10.17188/1192952
The Materials Project. 2020. "Materials Data on Cd4SiS6 by Materials Project". United States. doi:https://doi.org/10.17188/1192952. https://www.osti.gov/servlets/purl/1192952. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1192952,
title = {Materials Data on Cd4SiS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd4SiS6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cd–S bond distances ranging from 2.56–2.66 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.61 Å. In the third Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cd–S bond distances ranging from 2.57–3.30 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.64 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four CdS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Cd2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Cd2+ and one Si4+ atom. In the sixth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.},
doi = {10.17188/1192952},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}