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Title: Materials Data on Cr4Te3S by Materials Project

Abstract

Cr4Te3S is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five Te2- and one S2- atom to form a mixture of edge, face, and corner-sharing CrTe5S octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cr–Te bond distances ranging from 2.83–2.88 Å. The Cr–S bond length is 2.58 Å. In the second Cr2+ site, Cr2+ is bonded to four Te2- and two equivalent S2- atoms to form a mixture of edge, face, and corner-sharing CrTe4S2 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Cr–Te bond distances ranging from 2.79–2.91 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Cr–S bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr2+ atoms. S2- is bonded in a 6-coordinate geometry to six Cr2+ atoms.

Publication Date:
Other Number(s):
mp-1226328
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; Cr4Te3S; Cr-S-Te
OSTI Identifier:
1759270
DOI:
https://doi.org/10.17188/1759270

Citation Formats

The Materials Project. Materials Data on Cr4Te3S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759270.
The Materials Project. Materials Data on Cr4Te3S by Materials Project. United States. doi:https://doi.org/10.17188/1759270
The Materials Project. 2020. "Materials Data on Cr4Te3S by Materials Project". United States. doi:https://doi.org/10.17188/1759270. https://www.osti.gov/servlets/purl/1759270. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759270,
title = {Materials Data on Cr4Te3S by Materials Project},
author = {The Materials Project},
abstractNote = {Cr4Te3S is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five Te2- and one S2- atom to form a mixture of edge, face, and corner-sharing CrTe5S octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cr–Te bond distances ranging from 2.83–2.88 Å. The Cr–S bond length is 2.58 Å. In the second Cr2+ site, Cr2+ is bonded to four Te2- and two equivalent S2- atoms to form a mixture of edge, face, and corner-sharing CrTe4S2 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Cr–Te bond distances ranging from 2.79–2.91 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Cr–S bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr2+ atoms. S2- is bonded in a 6-coordinate geometry to six Cr2+ atoms.},
doi = {10.17188/1759270},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}