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Title: Materials Data on Hf5CuSb3 by Materials Project

Abstract

Hf5CuSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Hf–Sb bond lengths are 3.03 Å. In the second Hf site, Hf is bonded to two equivalent Cu and five equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing HfCu2Sb5 pentagonal bipyramids. Both Hf–Cu bond lengths are 2.69 Å. There are a spread of Hf–Sb bond distances ranging from 2.93–3.06 Å. Cu is bonded to six equivalent Hf atoms to form face-sharing CuHf6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

Publication Date:
Other Number(s):
mp-1105851
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; Hf5CuSb3; Cu-Hf-Sb
OSTI Identifier:
1656379
DOI:
https://doi.org/10.17188/1656379

Citation Formats

The Materials Project. Materials Data on Hf5CuSb3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656379.
The Materials Project. Materials Data on Hf5CuSb3 by Materials Project. United States. doi:https://doi.org/10.17188/1656379
The Materials Project. 2020. "Materials Data on Hf5CuSb3 by Materials Project". United States. doi:https://doi.org/10.17188/1656379. https://www.osti.gov/servlets/purl/1656379. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1656379,
title = {Materials Data on Hf5CuSb3 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf5CuSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Hf–Sb bond lengths are 3.03 Å. In the second Hf site, Hf is bonded to two equivalent Cu and five equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing HfCu2Sb5 pentagonal bipyramids. Both Hf–Cu bond lengths are 2.69 Å. There are a spread of Hf–Sb bond distances ranging from 2.93–3.06 Å. Cu is bonded to six equivalent Hf atoms to form face-sharing CuHf6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.},
doi = {10.17188/1656379},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}