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Title: Materials Data on Mo2As3 by Materials Project

Abstract

Mo2As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six As3- atoms to form a mixture of edge, face, and corner-sharing MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mo–As bond distances ranging from 2.53–2.61 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six As3- atoms to form a mixture of distorted edge, face, and corner-sharing MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mo–As bond distances ranging from 2.55–2.63 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to four Mo+4.50+ and one As3- atom. The As–As bond length is 3.01 Å. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four Mo+4.50+ atoms. In the third As3- site, As3- is bonded in a 5-coordinate geometry to four Mo+4.50+ and one As3- atom. The As–As bond length is 2.50 Å.

Publication Date:
Other Number(s):
mp-542454
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; Mo2As3; As-Mo
OSTI Identifier:
1266536
DOI:
https://doi.org/10.17188/1266536

Citation Formats

The Materials Project. Materials Data on Mo2As3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266536.
The Materials Project. Materials Data on Mo2As3 by Materials Project. United States. doi:https://doi.org/10.17188/1266536
The Materials Project. 2020. "Materials Data on Mo2As3 by Materials Project". United States. doi:https://doi.org/10.17188/1266536. https://www.osti.gov/servlets/purl/1266536. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1266536,
title = {Materials Data on Mo2As3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo2As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six As3- atoms to form a mixture of edge, face, and corner-sharing MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mo–As bond distances ranging from 2.53–2.61 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six As3- atoms to form a mixture of distorted edge, face, and corner-sharing MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mo–As bond distances ranging from 2.55–2.63 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to four Mo+4.50+ and one As3- atom. The As–As bond length is 3.01 Å. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four Mo+4.50+ atoms. In the third As3- site, As3- is bonded in a 5-coordinate geometry to four Mo+4.50+ and one As3- atom. The As–As bond length is 2.50 Å.},
doi = {10.17188/1266536},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}