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Title: Materials Data on Cr3S4 by Materials Project

Abstract

Cr3S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.40–2.46 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.40–2.48 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–S bond distances ranging from 2.34–2.50 Å. In the fourth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.44 Å. In the fifth Cr+2.67+ site, Cr+2.67+ is bonded to sixmore » S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–S bond distances ranging from 2.34–2.49 Å. In the sixth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.43 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Cr+2.67+ atoms. In the fourth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Cr+2.67+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms.« less

Publication Date:
Other Number(s):
mp-849071
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; Cr3S4; Cr-S
OSTI Identifier:
1308136
DOI:
https://doi.org/10.17188/1308136

Citation Formats

The Materials Project. Materials Data on Cr3S4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308136.
The Materials Project. Materials Data on Cr3S4 by Materials Project. United States. doi:https://doi.org/10.17188/1308136
The Materials Project. 2020. "Materials Data on Cr3S4 by Materials Project". United States. doi:https://doi.org/10.17188/1308136. https://www.osti.gov/servlets/purl/1308136. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1308136,
title = {Materials Data on Cr3S4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr3S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.40–2.46 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.40–2.48 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–S bond distances ranging from 2.34–2.50 Å. In the fourth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.44 Å. In the fifth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–S bond distances ranging from 2.34–2.49 Å. In the sixth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.43 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Cr+2.67+ atoms. In the fourth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Cr+2.67+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms.},
doi = {10.17188/1308136},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}