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Title: Materials Data on NiAs2 by Materials Project

Abstract

NiAs2 is Pyrite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ni2+ is bonded to six As1- atoms to form NiAs6 octahedra that share corners with ten equivalent NiAs6 octahedra, corners with six AsNi3As tetrahedra, and an edgeedge with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Ni–As bond distances ranging from 2.37–2.41 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As tetrahedra that share corners with three equivalent NiAs6 octahedra and corners with fifteen AsNi3As tetrahedra. The corner-sharing octahedra tilt angles range from 71–79°. The As–As bond length is 2.49 Å. In the second As1- site, As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As tetrahedra that share corners with three equivalent NiAs6 octahedra, corners with thirteen AsNi3As tetrahedra, and an edgeedge with one AsNi3As tetrahedra. The corner-sharing octahedra tilt angles range from 75–84°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505510
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:
1262561
DOI:
10.17188/1262561

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NiAs2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262561.
Persson, Kristin, & Project, Materials. Materials Data on NiAs2 by Materials Project. United States. doi:10.17188/1262561.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NiAs2 by Materials Project". United States. doi:10.17188/1262561. https://www.osti.gov/servlets/purl/1262561. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1262561,
title = {Materials Data on NiAs2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NiAs2 is Pyrite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ni2+ is bonded to six As1- atoms to form NiAs6 octahedra that share corners with ten equivalent NiAs6 octahedra, corners with six AsNi3As tetrahedra, and an edgeedge with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Ni–As bond distances ranging from 2.37–2.41 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As tetrahedra that share corners with three equivalent NiAs6 octahedra and corners with fifteen AsNi3As tetrahedra. The corner-sharing octahedra tilt angles range from 71–79°. The As–As bond length is 2.49 Å. In the second As1- site, As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As tetrahedra that share corners with three equivalent NiAs6 octahedra, corners with thirteen AsNi3As tetrahedra, and an edgeedge with one AsNi3As tetrahedra. The corner-sharing octahedra tilt angles range from 75–84°.},
doi = {10.17188/1262561},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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