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Title: Materials Data on CsZrCuSe3 by Materials Project

Abstract

CsZrCuSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–3.80 Å. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with two equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.74 Å) and two longer (2.75 Å) Zr–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent ZrSe6 octahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Zr4+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Zr4+, and two equivalent Cu1+ atoms.

Publication Date:
Other Number(s):
mp-7152
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; CsZrCuSe3; Cs-Cu-Se-Zr
OSTI Identifier:
1286664
DOI:
10.17188/1286664

Citation Formats

The Materials Project. Materials Data on CsZrCuSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286664.
The Materials Project. Materials Data on CsZrCuSe3 by Materials Project. United States. doi:10.17188/1286664.
The Materials Project. 2020. "Materials Data on CsZrCuSe3 by Materials Project". United States. doi:10.17188/1286664. https://www.osti.gov/servlets/purl/1286664. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1286664,
title = {Materials Data on CsZrCuSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsZrCuSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–3.80 Å. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with two equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.74 Å) and two longer (2.75 Å) Zr–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent ZrSe6 octahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Zr4+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Zr4+, and two equivalent Cu1+ atoms.},
doi = {10.17188/1286664},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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