skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Hf9W4O3 by Materials Project

Abstract

Hf9W4O3 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 distorted bent 150 degrees geometry to two equivalent W and two equivalent O atoms. Both Hf–W bond lengths are 2.89 Å. Both Hf–O bond lengths are 2.24 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four W and two equivalent O atoms. There are a spread of Hf–W bond distances ranging from 3.03–3.14 Å. Both Hf–O bond lengths are 2.33 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 (2.70 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 WHf6W6 cuboctahedra that share edges with six equivalent OHf6 octahedra and faces with two equivalent WHf6W6 cuboctahedra. O is bonded to six Hf atoms to form OHf6 octahedra that share corners with six equivalent OHf6 octahedra and edges with two equivalent WHf6W6 cuboctahedra. The corner-sharing octahedra tiltmore » angles range from 37–43°.« less

Publication Date:
Other Number(s):
mp-1212452
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; Hf9W4O3; Hf-O-W
OSTI Identifier:
1680915
DOI:
https://doi.org/10.17188/1680915

Citation Formats

The Materials Project. Materials Data on Hf9W4O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680915.
The Materials Project. Materials Data on Hf9W4O3 by Materials Project. United States. doi:https://doi.org/10.17188/1680915
The Materials Project. 2020. "Materials Data on Hf9W4O3 by Materials Project". United States. doi:https://doi.org/10.17188/1680915. https://www.osti.gov/servlets/purl/1680915. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1680915,
title = {Materials Data on Hf9W4O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf9W4O3 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 distorted bent 150 degrees geometry to two equivalent W and two equivalent O atoms. Both Hf–W bond lengths are 2.89 Å. Both Hf–O bond lengths are 2.24 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four W and two equivalent O atoms. There are a spread of Hf–W bond distances ranging from 3.03–3.14 Å. Both Hf–O bond lengths are 2.33 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 (2.70 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 WHf6W6 cuboctahedra that share edges with six equivalent OHf6 octahedra and faces with two equivalent WHf6W6 cuboctahedra. O is bonded to six Hf atoms to form OHf6 octahedra that share corners with six equivalent OHf6 octahedra and edges with two equivalent WHf6W6 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°.},
doi = {10.17188/1680915},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}