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Title: Materials Data on K2VCuSe4 by Materials Project

Abstract

K2VCuSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded to eight equivalent Se2- atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent KSe8 hexagonal bipyramids, corners with two equivalent VSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, edges with six equivalent KSe8 hexagonal bipyramids, edges with two equivalent CuSe4 tetrahedra, edges with three equivalent VSe4 tetrahedra, and faces with two equivalent KSe8 hexagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.42–3.64 Å. V5+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share corners with four equivalent KSe8 hexagonal bipyramids, edges with six equivalent KSe8 hexagonal bipyramids, and edges with two equivalent CuSe4 tetrahedra. All V–Se bond lengths are 2.32 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent KSe8 hexagonal bipyramids, edges with four equivalent KSe8 hexagonal bipyramids, and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one V5+, and one Cu1+ atom.

Publication Date:
Other Number(s):
mp-15220
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; K2VCuSe4; Cu-K-Se-V
OSTI Identifier:
1191063
DOI:
10.17188/1191063

Citation Formats

The Materials Project. Materials Data on K2VCuSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191063.
The Materials Project. Materials Data on K2VCuSe4 by Materials Project. United States. doi:10.17188/1191063.
The Materials Project. 2020. "Materials Data on K2VCuSe4 by Materials Project". United States. doi:10.17188/1191063. https://www.osti.gov/servlets/purl/1191063. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1191063,
title = {Materials Data on K2VCuSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2VCuSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded to eight equivalent Se2- atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent KSe8 hexagonal bipyramids, corners with two equivalent VSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, edges with six equivalent KSe8 hexagonal bipyramids, edges with two equivalent CuSe4 tetrahedra, edges with three equivalent VSe4 tetrahedra, and faces with two equivalent KSe8 hexagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.42–3.64 Å. V5+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share corners with four equivalent KSe8 hexagonal bipyramids, edges with six equivalent KSe8 hexagonal bipyramids, and edges with two equivalent CuSe4 tetrahedra. All V–Se bond lengths are 2.32 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent KSe8 hexagonal bipyramids, edges with four equivalent KSe8 hexagonal bipyramids, and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one V5+, and one Cu1+ atom.},
doi = {10.17188/1191063},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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