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Title: Materials Data on Hf9W4Se by Materials Project

Abstract

Hf9W4Se crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four W and one Se atom. There are a spread of Hf–W bond distances ranging from 2.87–3.09 Å. The Hf–Se bond length is 2.75 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent W and one Se atom. Both Hf–W bond lengths are 2.94 Å. The Hf–Se bond length is 3.17 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. There are two shorter (2.73 Å) and two longer (2.89 Å) W–W bond lengths. In the second W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. Se is bonded in a 9-coordinate geometry to nine Hf atoms.

Publication Date:
Other Number(s):
mp-1194253
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; Hf9W4Se; Hf-Se-W
OSTI Identifier:
1726910
DOI:
https://doi.org/10.17188/1726910

Citation Formats

The Materials Project. Materials Data on Hf9W4Se by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726910.
The Materials Project. Materials Data on Hf9W4Se by Materials Project. United States. doi:https://doi.org/10.17188/1726910
The Materials Project. 2020. "Materials Data on Hf9W4Se by Materials Project". United States. doi:https://doi.org/10.17188/1726910. https://www.osti.gov/servlets/purl/1726910. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1726910,
title = {Materials Data on Hf9W4Se by Materials Project},
author = {The Materials Project},
abstractNote = {Hf9W4Se crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four W and one Se atom. There are a spread of Hf–W bond distances ranging from 2.87–3.09 Å. The Hf–Se bond length is 2.75 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent W and one Se atom. Both Hf–W bond lengths are 2.94 Å. The Hf–Se bond length is 3.17 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. There are two shorter (2.73 Å) and two longer (2.89 Å) W–W bond lengths. In the second W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. Se is bonded in a 9-coordinate geometry to nine Hf atoms.},
doi = {10.17188/1726910},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}