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Title: Materials Data on ZrAsOs by Materials Project

Abstract

ZrOsAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr4+ is bonded in a 11-coordinate geometry to six equivalent Os1- and five As3- atoms. There are two shorter (3.00 Å) and four longer (3.13 Å) Zr–Os bond lengths. There are one shorter (2.76 Å) and four longer (2.82 Å) Zr–As bond lengths. Os1- is bonded to six equivalent Zr4+, two equivalent Os1-, and four As3- atoms to form a mixture of distorted edge, face, and corner-sharing OsZr6As4Os2 cuboctahedra. Both Os–Os bond lengths are 2.80 Å. There are two shorter (2.55 Å) and two longer (2.58 Å) Os–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Zr4+ and three equivalent Os1- atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Zr4+ and six equivalent Os1- atoms.

Publication Date:
Other Number(s):
mp-1079816
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; ZrAsOs; As-Os-Zr
OSTI Identifier:
1665621
DOI:
https://doi.org/10.17188/1665621

Citation Formats

The Materials Project. Materials Data on ZrAsOs by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665621.
The Materials Project. Materials Data on ZrAsOs by Materials Project. United States. doi:https://doi.org/10.17188/1665621
The Materials Project. 2020. "Materials Data on ZrAsOs by Materials Project". United States. doi:https://doi.org/10.17188/1665621. https://www.osti.gov/servlets/purl/1665621. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1665621,
title = {Materials Data on ZrAsOs by Materials Project},
author = {The Materials Project},
abstractNote = {ZrOsAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr4+ is bonded in a 11-coordinate geometry to six equivalent Os1- and five As3- atoms. There are two shorter (3.00 Å) and four longer (3.13 Å) Zr–Os bond lengths. There are one shorter (2.76 Å) and four longer (2.82 Å) Zr–As bond lengths. Os1- is bonded to six equivalent Zr4+, two equivalent Os1-, and four As3- atoms to form a mixture of distorted edge, face, and corner-sharing OsZr6As4Os2 cuboctahedra. Both Os–Os bond lengths are 2.80 Å. There are two shorter (2.55 Å) and two longer (2.58 Å) Os–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Zr4+ and three equivalent Os1- atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Zr4+ and six equivalent Os1- atoms.},
doi = {10.17188/1665621},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}