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Title: Materials Data on NiAsS by Materials Project

Abstract

NiAsS is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni3+ is bonded to three equivalent As1- and three equivalent S2- atoms to form NiAs3S3 octahedra that share corners with twelve equivalent NiAs3S3 octahedra, corners with three equivalent AsNi3S tetrahedra, and corners with three equivalent SNi3As tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ni–As bond lengths are 2.41 Å. All Ni–S bond lengths are 2.34 Å. As1- is bonded to three equivalent Ni3+ and one S2- atom to form AsNi3S tetrahedra that share corners with three equivalent NiAs3S3 octahedra, corners with six equivalent AsNi3S tetrahedra, and corners with nine equivalent SNi3As tetrahedra. The corner-sharing octahedral tilt angles are 78°. The As–S bond length is 2.33 Å. S2- is bonded to three equivalent Ni3+ and one As1- atom to form SNi3As tetrahedra that share corners with three equivalent NiAs3S3 octahedra, corners with six equivalent SNi3As tetrahedra, and corners with nine equivalent AsNi3S tetrahedra. The corner-sharing octahedral tilt angles are 79°.

Authors:
Publication Date:
Other Number(s):
mp-3830
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NiAsS; As-Ni-S
OSTI Identifier:
1207503
DOI:
https://doi.org/10.17188/1207503

Citation Formats

The Materials Project. Materials Data on NiAsS by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207503.
The Materials Project. Materials Data on NiAsS by Materials Project. United States. doi:https://doi.org/10.17188/1207503
The Materials Project. 2020. "Materials Data on NiAsS by Materials Project". United States. doi:https://doi.org/10.17188/1207503. https://www.osti.gov/servlets/purl/1207503. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1207503,
title = {Materials Data on NiAsS by Materials Project},
author = {The Materials Project},
abstractNote = {NiAsS is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni3+ is bonded to three equivalent As1- and three equivalent S2- atoms to form NiAs3S3 octahedra that share corners with twelve equivalent NiAs3S3 octahedra, corners with three equivalent AsNi3S tetrahedra, and corners with three equivalent SNi3As tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ni–As bond lengths are 2.41 Å. All Ni–S bond lengths are 2.34 Å. As1- is bonded to three equivalent Ni3+ and one S2- atom to form AsNi3S tetrahedra that share corners with three equivalent NiAs3S3 octahedra, corners with six equivalent AsNi3S tetrahedra, and corners with nine equivalent SNi3As tetrahedra. The corner-sharing octahedral tilt angles are 78°. The As–S bond length is 2.33 Å. S2- is bonded to three equivalent Ni3+ and one As1- atom to form SNi3As tetrahedra that share corners with three equivalent NiAs3S3 octahedra, corners with six equivalent SNi3As tetrahedra, and corners with nine equivalent AsNi3S tetrahedra. The corner-sharing octahedral tilt angles are 79°.},
doi = {10.17188/1207503},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}