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Title: Materials Data on V(CrTe2)2 by Materials Project

Abstract

V(CrTe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V2+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with two equivalent VTe6 octahedra, edges with four equivalent CrTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–Te bond distances ranging from 2.71–2.85 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, edges with four equivalent VTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Te bond distances ranging from 2.72–2.86 Å. In the second Cr3+ site, Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent VTe6 octahedra, corners with six equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, a faceface with one VTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spreadmore » of Cr–Te bond distances ranging from 2.77–2.81 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one V2+ and three Cr3+ atoms. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V2+ and two Cr3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one V2+ and four Cr3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three Cr3+ atoms.« less

Publication Date:
Other Number(s):
mp-1216600
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; V(CrTe2)2; Cr-Te-V
OSTI Identifier:
1729620
DOI:
https://doi.org/10.17188/1729620

Citation Formats

The Materials Project. Materials Data on V(CrTe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729620.
The Materials Project. Materials Data on V(CrTe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729620
The Materials Project. 2020. "Materials Data on V(CrTe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729620. https://www.osti.gov/servlets/purl/1729620. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1729620,
title = {Materials Data on V(CrTe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {V(CrTe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V2+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with two equivalent VTe6 octahedra, edges with four equivalent CrTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–Te bond distances ranging from 2.71–2.85 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, edges with four equivalent VTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Te bond distances ranging from 2.72–2.86 Å. In the second Cr3+ site, Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent VTe6 octahedra, corners with six equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, a faceface with one VTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Te bond distances ranging from 2.77–2.81 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one V2+ and three Cr3+ atoms. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V2+ and two Cr3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one V2+ and four Cr3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three Cr3+ atoms.},
doi = {10.17188/1729620},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}