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Title: Materials Data on SiNi2As by Materials Project

Abstract

Ni2SiAs crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a 5-coordinate geometry to two equivalent Si4- and four equivalent As1- atoms. Both Ni–Si bond lengths are 2.30 Å. There are a spread of Ni–As bond distances ranging from 2.35–3.06 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to four equivalent Si4- and two equivalent As1- atoms to form a mixture of distorted corner, edge, and face-sharing NiSi4As2 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Ni–Si bond distances ranging from 2.32–2.41 Å. Both Ni–As bond lengths are 2.47 Å. Si4- is bonded in a 8-coordinate geometry to six Ni+2.50+, one Si4-, and one As1- atom. The Si–Si bond length is 2.57 Å. The Si–As bond length is 2.68 Å. As1- is bonded in a 7-coordinate geometry to six Ni+2.50+ and one Si4- atom.

Publication Date:
Other Number(s):
mp-21598
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; SiNi2As; As-Ni-Si
OSTI Identifier:
1197024
DOI:
https://doi.org/10.17188/1197024

Citation Formats

The Materials Project. Materials Data on SiNi2As by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197024.
The Materials Project. Materials Data on SiNi2As by Materials Project. United States. doi:https://doi.org/10.17188/1197024
The Materials Project. 2020. "Materials Data on SiNi2As by Materials Project". United States. doi:https://doi.org/10.17188/1197024. https://www.osti.gov/servlets/purl/1197024. Pub date:Wed Jun 24 00:00:00 EDT 2020
@article{osti_1197024,
title = {Materials Data on SiNi2As by Materials Project},
author = {The Materials Project},
abstractNote = {Ni2SiAs crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a 5-coordinate geometry to two equivalent Si4- and four equivalent As1- atoms. Both Ni–Si bond lengths are 2.30 Å. There are a spread of Ni–As bond distances ranging from 2.35–3.06 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to four equivalent Si4- and two equivalent As1- atoms to form a mixture of distorted corner, edge, and face-sharing NiSi4As2 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Ni–Si bond distances ranging from 2.32–2.41 Å. Both Ni–As bond lengths are 2.47 Å. Si4- is bonded in a 8-coordinate geometry to six Ni+2.50+, one Si4-, and one As1- atom. The Si–Si bond length is 2.57 Å. The Si–As bond length is 2.68 Å. As1- is bonded in a 7-coordinate geometry to six Ni+2.50+ and one Si4- atom.},
doi = {10.17188/1197024},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}