skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on TiCr3(CuSe4)2 by Materials Project

Abstract

TiCr3(CuSe4)2 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent Se2- atoms to form TiSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra and edges with six equivalent CrSe6 octahedra. All Ti–Se bond lengths are 2.57 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent TiSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are two shorter (2.53 Å) and four longer (2.54 Å) Cr–Se bond lengths. Cu+1.50+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent TiSe6 octahedra and corners with nine equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are one shorter (2.38 Å) and three longer (2.39 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Ti4+, two equivalent Cr3+, and one Cu+1.50+ atom. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Cu+1.50+ atom to form distorted corner-sharing SeCr3Cu trigonal pyramids.

Publication Date:
Other Number(s):
mp-1216982
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; TiCr3(CuSe4)2; Cr-Cu-Se-Ti
OSTI Identifier:
1714097
DOI:
10.17188/1714097

Citation Formats

The Materials Project. Materials Data on TiCr3(CuSe4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1714097.
The Materials Project. Materials Data on TiCr3(CuSe4)2 by Materials Project. United States. doi:10.17188/1714097.
The Materials Project. 2020. "Materials Data on TiCr3(CuSe4)2 by Materials Project". United States. doi:10.17188/1714097. https://www.osti.gov/servlets/purl/1714097. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1714097,
title = {Materials Data on TiCr3(CuSe4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TiCr3(CuSe4)2 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent Se2- atoms to form TiSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra and edges with six equivalent CrSe6 octahedra. All Ti–Se bond lengths are 2.57 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent TiSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are two shorter (2.53 Å) and four longer (2.54 Å) Cr–Se bond lengths. Cu+1.50+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent TiSe6 octahedra and corners with nine equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are one shorter (2.38 Å) and three longer (2.39 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Ti4+, two equivalent Cr3+, and one Cu+1.50+ atom. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Cu+1.50+ atom to form distorted corner-sharing SeCr3Cu trigonal pyramids.},
doi = {10.17188/1714097},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: