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Title: Materials Data on Ti2VTe4 by Materials Project

Abstract

Ti2VTe4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent TiTe6 octahedra, corners with six equivalent VTe6 octahedra, edges with two equivalent TiTe6 octahedra, a faceface with one TiTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ti–Te bond distances ranging from 2.77–2.85 Å. In the second Ti3+ site, Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with two equivalent TiTe6 octahedra, edges with four equivalent VTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Ti–Te bond distances ranging from 2.72–2.98 Å. V2+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with two equivalent VTe6 octahedra, edges with four equivalent TiTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spreadmore » of V–Te bond distances ranging from 2.71–2.94 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ti3+ and two equivalent V2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ti3+ and one V2+ atom. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ti3+ and two equivalent V2+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ti3+ and one V2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1217132
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; Ti2VTe4; Te-Ti-V
OSTI Identifier:
1741871
DOI:
https://doi.org/10.17188/1741871

Citation Formats

The Materials Project. Materials Data on Ti2VTe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741871.
The Materials Project. Materials Data on Ti2VTe4 by Materials Project. United States. doi:https://doi.org/10.17188/1741871
The Materials Project. 2020. "Materials Data on Ti2VTe4 by Materials Project". United States. doi:https://doi.org/10.17188/1741871. https://www.osti.gov/servlets/purl/1741871. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1741871,
title = {Materials Data on Ti2VTe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2VTe4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent TiTe6 octahedra, corners with six equivalent VTe6 octahedra, edges with two equivalent TiTe6 octahedra, a faceface with one TiTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ti–Te bond distances ranging from 2.77–2.85 Å. In the second Ti3+ site, Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with two equivalent TiTe6 octahedra, edges with four equivalent VTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Ti–Te bond distances ranging from 2.72–2.98 Å. V2+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with two equivalent VTe6 octahedra, edges with four equivalent TiTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of V–Te bond distances ranging from 2.71–2.94 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ti3+ and two equivalent V2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ti3+ and one V2+ atom. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ti3+ and two equivalent V2+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ti3+ and one V2+ atom.},
doi = {10.17188/1741871},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}