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Title: Materials Data on ZrCrCuSe4 by Materials Project

Abstract

CuCrZrSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent ZrSe6 octahedra, and edges with four equivalent CrSe6 octahedra. All Zr–Se bond lengths are 2.70 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent CrSe6 octahedra, and edges with four equivalent ZrSe6 octahedra. There are two shorter (2.58 Å) and four longer (2.59 Å) Cr–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent ZrSe6 octahedra and corners with six equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are two shorter (2.41 Å) and two longer (2.42 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 two equivalent Zr4+, one Cr3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Zr4+, two equivalent Cr3+, and one Cu1+more » atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1215285
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; ZrCrCuSe4; Cr-Cu-Se-Zr
OSTI Identifier:
1744182
DOI:
https://doi.org/10.17188/1744182

Citation Formats

The Materials Project. Materials Data on ZrCrCuSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744182.
The Materials Project. Materials Data on ZrCrCuSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1744182
The Materials Project. 2020. "Materials Data on ZrCrCuSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1744182. https://www.osti.gov/servlets/purl/1744182. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1744182,
title = {Materials Data on ZrCrCuSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {CuCrZrSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent ZrSe6 octahedra, and edges with four equivalent CrSe6 octahedra. All Zr–Se bond lengths are 2.70 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent CrSe6 octahedra, and edges with four equivalent ZrSe6 octahedra. There are two shorter (2.58 Å) and four longer (2.59 Å) Cr–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent ZrSe6 octahedra and corners with six equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are two shorter (2.41 Å) and two longer (2.42 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 two equivalent Zr4+, one Cr3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Zr4+, two equivalent Cr3+, and one Cu1+ atom.},
doi = {10.17188/1744182},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}