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Title: Materials Data on KV(CuSe2)2 by Materials Project

Abstract

KV(CuSe2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.88 Å. V5+ is bonded to four Se2- atoms to form VSe4 tetrahedra that share edges with four CuSe4 tetrahedra. There are a spread of V–Se bond distances ranging from 2.31–2.38 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with two equivalent VSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with two equivalent VSe4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.42 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+, one V5+, and two Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometrymore » to one K1+, one V5+, and three Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one V5+, and one Cu1+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1185111
Report Number(s):
mp-10091
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; KV(CuSe2)2; Cu-K-Se-V

Citation Formats

The Materials Project. Materials Data on KV(CuSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1185111.
The Materials Project. Materials Data on KV(CuSe2)2 by Materials Project. United States. https://doi.org/10.17188/1185111
The Materials Project. 2020. "Materials Data on KV(CuSe2)2 by Materials Project". United States. https://doi.org/10.17188/1185111. https://www.osti.gov/servlets/purl/1185111.
@article{osti_1185111,
title = {Materials Data on KV(CuSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KV(CuSe2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.88 Å. V5+ is bonded to four Se2- atoms to form VSe4 tetrahedra that share edges with four CuSe4 tetrahedra. There are a spread of V–Se bond distances ranging from 2.31–2.38 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with two equivalent VSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with two equivalent VSe4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.42 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+, one V5+, and two Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, one V5+, and three Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one V5+, and one Cu1+ atom.},
doi = {10.17188/1185111},
url = {https://www.osti.gov/biblio/1185111}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}