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Title: Materials Data on U(NiAs)2 by Materials Project

Abstract

U(NiAs)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.12 Å) and four longer (3.13 Å) U–As bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.41 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five As3- atoms. There are one shorter (2.30 Å) and four longer (2.35 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent U3+ and four equivalent Ni+1.50+ atoms. In the second As3- site, As3- is bonded in a 5-coordinate geometry to four equivalent U3+ and five Ni+1.50+ atoms.

Publication Date:
Other Number(s):
mp-1078649
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; U(NiAs)2; As-Ni-U
OSTI Identifier:
1726873
DOI:
https://doi.org/10.17188/1726873

Citation Formats

The Materials Project. Materials Data on U(NiAs)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726873.
The Materials Project. Materials Data on U(NiAs)2 by Materials Project. United States. doi:https://doi.org/10.17188/1726873
The Materials Project. 2020. "Materials Data on U(NiAs)2 by Materials Project". United States. doi:https://doi.org/10.17188/1726873. https://www.osti.gov/servlets/purl/1726873. Pub date:Sun Apr 26 00:00:00 EDT 2020
@article{osti_1726873,
title = {Materials Data on U(NiAs)2 by Materials Project},
author = {The Materials Project},
abstractNote = {U(NiAs)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.12 Å) and four longer (3.13 Å) U–As bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.41 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five As3- atoms. There are one shorter (2.30 Å) and four longer (2.35 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent U3+ and four equivalent Ni+1.50+ atoms. In the second As3- site, As3- is bonded in a 5-coordinate geometry to four equivalent U3+ and five Ni+1.50+ atoms.},
doi = {10.17188/1726873},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}