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Title: Materials Data on Hf9Re4As by Materials Project

Abstract

Hf9Re4As crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one As atom. There are a spread of Hf–Re bond distances ranging from 2.85–3.08 Å. The Hf–As bond length is 2.73 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one As atom. There are a spread of Hf–Re bond distances ranging from 2.85–3.09 Å. The Hf–As bond length is 2.73 Å. In the third Hf site, Hf is bonded in a distorted T-shaped geometry to two Re and one As atom. Both Hf–Re bond lengths are 2.91 Å. The Hf–As bond length is 3.09 Å. In the fourth Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one As atom. Both Hf–Re bond lengths are 2.91 Å. The Hf–As bond length is 3.10 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to eight Hf and four Re atoms to form a mixture of distorted corner and face-sharing ReHf8Re4 cuboctahedra. There are a spread ofmore » Re–Re bond distances ranging from 2.70–2.82 Å. In the second Re site, Re is bonded in a 12-coordinate geometry to eight Hf and four Re atoms. Both Re–Re bond lengths are 2.71 Å. In the third Re site, Re is bonded to six Hf and six Re atoms to form face-sharing ReHf6Re6 cuboctahedra. As is bonded in a 9-coordinate geometry to nine Hf atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1193669
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; Hf9Re4As; As-Hf-Re
OSTI Identifier:
1708236
DOI:
https://doi.org/10.17188/1708236

Citation Formats

The Materials Project. Materials Data on Hf9Re4As by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708236.
The Materials Project. Materials Data on Hf9Re4As by Materials Project. United States. doi:https://doi.org/10.17188/1708236
The Materials Project. 2019. "Materials Data on Hf9Re4As by Materials Project". United States. doi:https://doi.org/10.17188/1708236. https://www.osti.gov/servlets/purl/1708236. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1708236,
title = {Materials Data on Hf9Re4As by Materials Project},
author = {The Materials Project},
abstractNote = {Hf9Re4As crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one As atom. There are a spread of Hf–Re bond distances ranging from 2.85–3.08 Å. The Hf–As bond length is 2.73 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one As atom. There are a spread of Hf–Re bond distances ranging from 2.85–3.09 Å. The Hf–As bond length is 2.73 Å. In the third Hf site, Hf is bonded in a distorted T-shaped geometry to two Re and one As atom. Both Hf–Re bond lengths are 2.91 Å. The Hf–As bond length is 3.09 Å. In the fourth Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one As atom. Both Hf–Re bond lengths are 2.91 Å. The Hf–As bond length is 3.10 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to eight Hf and four Re atoms to form a mixture of distorted corner and face-sharing ReHf8Re4 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.70–2.82 Å. In the second Re site, Re is bonded in a 12-coordinate geometry to eight Hf and four Re atoms. Both Re–Re bond lengths are 2.71 Å. In the third Re site, Re is bonded to six Hf and six Re atoms to form face-sharing ReHf6Re6 cuboctahedra. As is bonded in a 9-coordinate geometry to nine Hf atoms.},
doi = {10.17188/1708236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}