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Title: Materials Data on TlV3O8 by Materials Project

Abstract

V3TlO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–1.99 Å. In the second 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 1.63–1.93 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ and one Tl1+ atom. In the fifth O2- site, O2-more » is bonded in a distorted trigonal planar geometry to three V5+ atoms.« less

Publication Date:
Other Number(s):
mp-18996
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; TlV3O8; O-Tl-V
OSTI Identifier:
1193776
DOI:
https://doi.org/10.17188/1193776

Citation Formats

The Materials Project. Materials Data on TlV3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193776.
The Materials Project. Materials Data on TlV3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1193776
The Materials Project. 2020. "Materials Data on TlV3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1193776. https://www.osti.gov/servlets/purl/1193776. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1193776,
title = {Materials Data on TlV3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {V3TlO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–1.99 Å. In the second 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 1.63–1.93 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms.},
doi = {10.17188/1193776},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}