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Title: Materials Data on HfAs2 by Materials Project

Abstract

HfAs2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to nine As2- atoms. There are a spread of Hf–As bond distances ranging from 2.77–2.97 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Hf4+ and four As2- atoms. There are two shorter (2.60 Å) and two longer (2.92 Å) As–As bond lengths. In the second As2- site, As2- is bonded in a 7-coordinate geometry to five equivalent Hf4+ and two equivalent As2- atoms.

Publication Date:
Other Number(s):
mp-29646
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; HfAs2; As-Hf
OSTI Identifier:
1204133
DOI:
https://doi.org/10.17188/1204133

Citation Formats

The Materials Project. Materials Data on HfAs2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204133.
The Materials Project. Materials Data on HfAs2 by Materials Project. United States. doi:https://doi.org/10.17188/1204133
The Materials Project. 2020. "Materials Data on HfAs2 by Materials Project". United States. doi:https://doi.org/10.17188/1204133. https://www.osti.gov/servlets/purl/1204133. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1204133,
title = {Materials Data on HfAs2 by Materials Project},
author = {The Materials Project},
abstractNote = {HfAs2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to nine As2- atoms. There are a spread of Hf–As bond distances ranging from 2.77–2.97 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Hf4+ and four As2- atoms. There are two shorter (2.60 Å) and two longer (2.92 Å) As–As bond lengths. In the second As2- site, As2- is bonded in a 7-coordinate geometry to five equivalent Hf4+ and two equivalent As2- atoms.},
doi = {10.17188/1204133},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}