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Title: Materials Data on ThV2O7 by Materials Project

Abstract

ThV2O7 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.27–2.67 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.94 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Th4+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry tomore » two equivalent Th4+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-704544
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; ThV2O7; O-Th-V
OSTI Identifier:
1285741
DOI:
https://doi.org/10.17188/1285741

Citation Formats

The Materials Project. Materials Data on ThV2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285741.
The Materials Project. Materials Data on ThV2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1285741
The Materials Project. 2020. "Materials Data on ThV2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1285741. https://www.osti.gov/servlets/purl/1285741. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1285741,
title = {Materials Data on ThV2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {ThV2O7 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.27–2.67 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.94 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Th4+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom.},
doi = {10.17188/1285741},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}