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Title: Materials Data on CoAsS by Materials Project

Abstract

CoAsS is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four equivalent As1- and two equivalent S2- atoms to form corner-sharing CoAs4S2 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are two shorter (2.32 Å) and two longer (2.34 Å) Co–As bond lengths. Both Co–S bond lengths are 2.25 Å. In the second Co3+ site, Co3+ is bonded to two equivalent As1- and four equivalent S2- atoms to form corner-sharing CoAs2S4 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. Both Co–As bond lengths are 2.36 Å. All Co–S bond lengths are 2.35 Å. As1- is bonded in a 4-coordinate geometry to three Co3+ and one As1- atom. The As–As bond length is 2.39 Å. S2- is bonded in a 3-coordinate geometry to three Co3+ atoms.

Publication Date:
Other Number(s):
mp-3699
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; CoAsS; As-Co-S
OSTI Identifier:
1207290
DOI:
10.17188/1207290

Citation Formats

The Materials Project. Materials Data on CoAsS by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207290.
The Materials Project. Materials Data on CoAsS by Materials Project. United States. doi:10.17188/1207290.
The Materials Project. 2020. "Materials Data on CoAsS by Materials Project". United States. doi:10.17188/1207290. https://www.osti.gov/servlets/purl/1207290. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207290,
title = {Materials Data on CoAsS by Materials Project},
author = {The Materials Project},
abstractNote = {CoAsS is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four equivalent As1- and two equivalent S2- atoms to form corner-sharing CoAs4S2 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are two shorter (2.32 Å) and two longer (2.34 Å) Co–As bond lengths. Both Co–S bond lengths are 2.25 Å. In the second Co3+ site, Co3+ is bonded to two equivalent As1- and four equivalent S2- atoms to form corner-sharing CoAs2S4 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. Both Co–As bond lengths are 2.36 Å. All Co–S bond lengths are 2.35 Å. As1- is bonded in a 4-coordinate geometry to three Co3+ and one As1- atom. The As–As bond length is 2.39 Å. S2- is bonded in a 3-coordinate geometry to three Co3+ atoms.},
doi = {10.17188/1207290},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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