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Title: Materials Data on Tl2V3O8 by Materials Project

Abstract

V3Tl2O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.64 Å) and four longer (2.00 Å) V–O bond length. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent V+4.67+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and three equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1208174
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; Tl2V3O8; O-Tl-V
OSTI Identifier:
1666672
DOI:
https://doi.org/10.17188/1666672

Citation Formats

The Materials Project. Materials Data on Tl2V3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666672.
The Materials Project. Materials Data on Tl2V3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1666672
The Materials Project. 2020. "Materials Data on Tl2V3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1666672. https://www.osti.gov/servlets/purl/1666672. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1666672,
title = {Materials Data on Tl2V3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {V3Tl2O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.64 Å) and four longer (2.00 Å) V–O bond length. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent V+4.67+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and three equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom.},
doi = {10.17188/1666672},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}