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Title: Materials Data on Ti(CrSe2)2 by Materials Project

Abstract

TiCr2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with twelve equivalent CrSe6 octahedra, edges with two equivalent TiSe6 octahedra, and faces with two equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.58 Å) and four longer (2.63 Å) Ti–Se bond lengths. Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent TiSe6 octahedra, edges with six equivalent CrSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.51–2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing SeTi2Cr3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three equivalent Cr2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1025279
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; Ti(CrSe2)2; Cr-Se-Ti
OSTI Identifier:
1355575
DOI:
https://doi.org/10.17188/1355575

Citation Formats

The Materials Project. Materials Data on Ti(CrSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1355575.
The Materials Project. Materials Data on Ti(CrSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1355575
The Materials Project. 2020. "Materials Data on Ti(CrSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1355575. https://www.osti.gov/servlets/purl/1355575. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1355575,
title = {Materials Data on Ti(CrSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TiCr2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with twelve equivalent CrSe6 octahedra, edges with two equivalent TiSe6 octahedra, and faces with two equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.58 Å) and four longer (2.63 Å) Ti–Se bond lengths. Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent TiSe6 octahedra, edges with six equivalent CrSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.51–2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing SeTi2Cr3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three equivalent Cr2+ atoms.},
doi = {10.17188/1355575},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}