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Title: Materials Data on Hf(WO4)2 by Materials Project

Abstract

HfW2O8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three equivalent WO4 tetrahedra and corners with three equivalent WO5 trigonal bipyramids. There are three shorter (2.04 Å) and three longer (2.11 Å) Hf–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent HfO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There is one shorter (1.78 Å) and three longer (1.83 Å) W–O bond length. In the second W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with three equivalent HfO6 octahedra and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of W–O bond distances ranging from 1.75–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one W6+ atom. In the second O2- site, O2- is bonded inmore » a distorted linear geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Hf4+ and one W6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204711
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; Hf(WO4)2; Hf-O-W
OSTI Identifier:
1695915
DOI:
https://doi.org/10.17188/1695915

Citation Formats

The Materials Project. Materials Data on Hf(WO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695915.
The Materials Project. Materials Data on Hf(WO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1695915
The Materials Project. 2020. "Materials Data on Hf(WO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1695915. https://www.osti.gov/servlets/purl/1695915. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1695915,
title = {Materials Data on Hf(WO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {HfW2O8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three equivalent WO4 tetrahedra and corners with three equivalent WO5 trigonal bipyramids. There are three shorter (2.04 Å) and three longer (2.11 Å) Hf–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent HfO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There is one shorter (1.78 Å) and three longer (1.83 Å) W–O bond length. In the second W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with three equivalent HfO6 octahedra and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of W–O bond distances ranging from 1.75–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Hf4+ and one W6+ atom.},
doi = {10.17188/1695915},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}