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Title: Materials Data on NiAs2 by Materials Project

Abstract

NiAs2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent As1- atoms to form NiAs6 octahedra that share corners with twelve equivalent NiAs6 octahedra and corners with six equivalent AsNi3As trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Ni–As bond lengths are 2.40 Å. As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As trigonal pyramids that share corners with three equivalent NiAs6 octahedra and corners with fifteen equivalent AsNi3As trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The As–As bond length is 2.47 Å.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-21873
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; NiAs2; As-Ni
OSTI Identifier:
1197216
DOI:
10.17188/1197216

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NiAs2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197216.
Persson, Kristin, & Project, Materials. Materials Data on NiAs2 by Materials Project. United States. doi:10.17188/1197216.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NiAs2 by Materials Project". United States. doi:10.17188/1197216. https://www.osti.gov/servlets/purl/1197216. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1197216,
title = {Materials Data on NiAs2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NiAs2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent As1- atoms to form NiAs6 octahedra that share corners with twelve equivalent NiAs6 octahedra and corners with six equivalent AsNi3As trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Ni–As bond lengths are 2.40 Å. As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As trigonal pyramids that share corners with three equivalent NiAs6 octahedra and corners with fifteen equivalent AsNi3As trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The As–As bond length is 2.47 Å.},
doi = {10.17188/1197216},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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