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Title: Materials Data on NbNiAs2 by Materials Project

Abstract

NbNiAs2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb5+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Nb–As bond distances ranging from 2.63–2.83 Å. Ni1+ is bonded to five As3- atoms to form distorted edge-sharing NiAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.39–2.47 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four equivalent Nb5+ and two equivalent Ni1+ atoms to form a mixture of distorted edge, face, and corner-sharing AsNb4Ni2 pentagonal pyramids. In the second As3- site, As3- is bonded in a 6-coordinate geometry to three equivalent Nb5+ and three equivalent Ni1+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504835
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; NbNiAs2; As-Nb-Ni
OSTI Identifier:
1262083
DOI:
10.17188/1262083

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NbNiAs2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262083.
Persson, Kristin, & Project, Materials. Materials Data on NbNiAs2 by Materials Project. United States. doi:10.17188/1262083.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NbNiAs2 by Materials Project". United States. doi:10.17188/1262083. https://www.osti.gov/servlets/purl/1262083. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1262083,
title = {Materials Data on NbNiAs2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NbNiAs2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb5+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Nb–As bond distances ranging from 2.63–2.83 Å. Ni1+ is bonded to five As3- atoms to form distorted edge-sharing NiAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.39–2.47 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four equivalent Nb5+ and two equivalent Ni1+ atoms to form a mixture of distorted edge, face, and corner-sharing AsNb4Ni2 pentagonal pyramids. In the second As3- site, As3- is bonded in a 6-coordinate geometry to three equivalent Nb5+ and three equivalent Ni1+ atoms.},
doi = {10.17188/1262083},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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