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Title: Materials Data on Hf2Si4Ni3 by Materials Project

Abstract

Hf2Ni3Si4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Hf4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.78–3.05 Å. There are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are one shorter (2.29 Å) and four longer (2.37 Å) Ni–Si bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.31 Å) and two longer (2.48 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Hf4+, five Ni+2.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.81 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Hf4+, three Ni+2.67+, and two equivalent Si4- atoms.

Authors:
Publication Date:
Other Number(s):
mp-14589
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; Hf2Si4Ni3; Hf-Ni-Si
OSTI Identifier:
1190782
DOI:
https://doi.org/10.17188/1190782

Citation Formats

The Materials Project. Materials Data on Hf2Si4Ni3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190782.
The Materials Project. Materials Data on Hf2Si4Ni3 by Materials Project. United States. doi:https://doi.org/10.17188/1190782
The Materials Project. 2020. "Materials Data on Hf2Si4Ni3 by Materials Project". United States. doi:https://doi.org/10.17188/1190782. https://www.osti.gov/servlets/purl/1190782. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1190782,
title = {Materials Data on Hf2Si4Ni3 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf2Ni3Si4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Hf4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.78–3.05 Å. There are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are one shorter (2.29 Å) and four longer (2.37 Å) Ni–Si bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.31 Å) and two longer (2.48 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Hf4+, five Ni+2.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.81 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Hf4+, three Ni+2.67+, and two equivalent Si4- atoms.},
doi = {10.17188/1190782},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}