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Title: Materials Data on ThTeWO7 by Materials Project

Abstract

ThWTeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.79 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of W–O bond distances ranging from 1.81–2.29 Å. Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In themore » sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Te4+ atom.« less

Publication Date:
Other Number(s):
mp-1195400
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; ThTeWO7; O-Te-Th-W
OSTI Identifier:
1716899
DOI:
https://doi.org/10.17188/1716899

Citation Formats

The Materials Project. Materials Data on ThTeWO7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1716899.
The Materials Project. Materials Data on ThTeWO7 by Materials Project. United States. doi:https://doi.org/10.17188/1716899
The Materials Project. 2019. "Materials Data on ThTeWO7 by Materials Project". United States. doi:https://doi.org/10.17188/1716899. https://www.osti.gov/servlets/purl/1716899. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1716899,
title = {Materials Data on ThTeWO7 by Materials Project},
author = {The Materials Project},
abstractNote = {ThWTeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.79 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of W–O bond distances ranging from 1.81–2.29 Å. Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Te4+ atom.},
doi = {10.17188/1716899},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}