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Title: Materials Data on Co2As by Materials Project

Abstract

Co2As crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with ten equivalent CoAs4 tetrahedra, corners with six equivalent CoAs5 trigonal bipyramids, edges with two equivalent CoAs4 tetrahedra, and edges with six equivalent CoAs5 trigonal bipyramids. There are two shorter (2.26 Å) and two longer (2.34 Å) Co–As bond lengths. In the second Co+1.50+ site, Co+1.50+ is bonded to five As3- atoms to form distorted CoAs5 trigonal bipyramids that share corners with six equivalent CoAs4 tetrahedra, corners with ten equivalent CoAs5 trigonal bipyramids, edges with six equivalent CoAs4 tetrahedra, and edges with six equivalent CoAs5 trigonal bipyramids. There are one shorter (2.41 Å) and four longer (2.54 Å) Co–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1079254
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Co2As; As-Co
OSTI Identifier:
1738168
DOI:
https://doi.org/10.17188/1738168

Citation Formats

The Materials Project. Materials Data on Co2As by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738168.
The Materials Project. Materials Data on Co2As by Materials Project. United States. doi:https://doi.org/10.17188/1738168
The Materials Project. 2020. "Materials Data on Co2As by Materials Project". United States. doi:https://doi.org/10.17188/1738168. https://www.osti.gov/servlets/purl/1738168. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738168,
title = {Materials Data on Co2As by Materials Project},
author = {The Materials Project},
abstractNote = {Co2As crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with ten equivalent CoAs4 tetrahedra, corners with six equivalent CoAs5 trigonal bipyramids, edges with two equivalent CoAs4 tetrahedra, and edges with six equivalent CoAs5 trigonal bipyramids. There are two shorter (2.26 Å) and two longer (2.34 Å) Co–As bond lengths. In the second Co+1.50+ site, Co+1.50+ is bonded to five As3- atoms to form distorted CoAs5 trigonal bipyramids that share corners with six equivalent CoAs4 tetrahedra, corners with ten equivalent CoAs5 trigonal bipyramids, edges with six equivalent CoAs4 tetrahedra, and edges with six equivalent CoAs5 trigonal bipyramids. There are one shorter (2.41 Å) and four longer (2.54 Å) Co–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms.},
doi = {10.17188/1738168},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}