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Title: Materials Data on V2FeTe4 by Materials Project

Abstract

FeV2Te4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent VTe6 octahedra, corners with six equivalent FeTe6 octahedra, edges with two equivalent VTe6 octahedra, a faceface with one VTe6 octahedra, and a faceface with one FeTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–Te bond distances ranging from 2.69–2.78 Å. In the second V+2.50+ site, V+2.50+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent VTe6 octahedra, edges with two equivalent VTe6 octahedra, edges with four equivalent FeTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of V–Te bond distances ranging from 2.69–2.79 Å. Fe3+ is bonded to six Te2- atoms to form FeTe6 octahedra that share corners with six equivalent VTe6 octahedra, edges with two equivalent FeTe6 octahedra, edges with four equivalent VTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spreadmore » of Fe–Te bond distances ranging from 2.63–2.76 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.50+ and one Fe3+ atom. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two V+2.50+ and two equivalent Fe3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four V+2.50+ and one Fe3+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three V+2.50+ and two equivalent Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-1216743
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; V2FeTe4; Fe-Te-V
OSTI Identifier:
1686516
DOI:
https://doi.org/10.17188/1686516

Citation Formats

The Materials Project. Materials Data on V2FeTe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686516.
The Materials Project. Materials Data on V2FeTe4 by Materials Project. United States. doi:https://doi.org/10.17188/1686516
The Materials Project. 2020. "Materials Data on V2FeTe4 by Materials Project". United States. doi:https://doi.org/10.17188/1686516. https://www.osti.gov/servlets/purl/1686516. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1686516,
title = {Materials Data on V2FeTe4 by Materials Project},
author = {The Materials Project},
abstractNote = {FeV2Te4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent VTe6 octahedra, corners with six equivalent FeTe6 octahedra, edges with two equivalent VTe6 octahedra, a faceface with one VTe6 octahedra, and a faceface with one FeTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–Te bond distances ranging from 2.69–2.78 Å. In the second V+2.50+ site, V+2.50+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent VTe6 octahedra, edges with two equivalent VTe6 octahedra, edges with four equivalent FeTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of V–Te bond distances ranging from 2.69–2.79 Å. Fe3+ is bonded to six Te2- atoms to form FeTe6 octahedra that share corners with six equivalent VTe6 octahedra, edges with two equivalent FeTe6 octahedra, edges with four equivalent VTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–Te bond distances ranging from 2.63–2.76 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.50+ and one Fe3+ atom. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two V+2.50+ and two equivalent Fe3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four V+2.50+ and one Fe3+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three V+2.50+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1686516},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}