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Title: Materials Data on TiVO4 by Materials Project

Abstract

VTiO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent VO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TiO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–O bond distances ranging from 1.84–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent V4+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti4+ and twomore » equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one V4+ atom.« less

Publication Date:
Other Number(s):
mp-1191211
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; TiVO4; O-Ti-V
OSTI Identifier:
1685348
DOI:
https://doi.org/10.17188/1685348

Citation Formats

The Materials Project. Materials Data on TiVO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685348.
The Materials Project. Materials Data on TiVO4 by Materials Project. United States. doi:https://doi.org/10.17188/1685348
The Materials Project. 2020. "Materials Data on TiVO4 by Materials Project". United States. doi:https://doi.org/10.17188/1685348. https://www.osti.gov/servlets/purl/1685348. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685348,
title = {Materials Data on TiVO4 by Materials Project},
author = {The Materials Project},
abstractNote = {VTiO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent VO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TiO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–O bond distances ranging from 1.84–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent V4+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti4+ and two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one V4+ atom.},
doi = {10.17188/1685348},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}