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Title: Materials Data on HfCrCuSe4 by Materials Project

Abstract

HfCrCuSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent HfSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are four shorter (2.67 Å) and two longer (2.68 Å) Hf–Se bond lengths. 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 HfSe6 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 HfSe6 octahedra and corners with six equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. All Cu–Se bond lengths are 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Hf4+, one Cr3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Hf4+, two equivalent Cr3+, and one Cu1+more » atom.« less

Publication Date:
Other Number(s):
mp-1224440
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; HfCrCuSe4; Cr-Cu-Hf-Se
OSTI Identifier:
1749526
DOI:
https://doi.org/10.17188/1749526

Citation Formats

The Materials Project. Materials Data on HfCrCuSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749526.
The Materials Project. Materials Data on HfCrCuSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1749526
The Materials Project. 2020. "Materials Data on HfCrCuSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1749526. https://www.osti.gov/servlets/purl/1749526. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1749526,
title = {Materials Data on HfCrCuSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {HfCrCuSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent HfSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are four shorter (2.67 Å) and two longer (2.68 Å) Hf–Se bond lengths. 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 HfSe6 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 HfSe6 octahedra and corners with six equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. All Cu–Se bond lengths are 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Hf4+, one Cr3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Hf4+, two equivalent Cr3+, and one Cu1+ atom.},
doi = {10.17188/1749526},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}