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

Abstract

KCu2NbSe4 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 3.45–3.93 Å. Nb5+ is bonded to four Se2- atoms to form NbSe4 tetrahedra that share edges with four CuSe4 tetrahedra. There are a spread of Nb–Se bond distances ranging from 2.43–2.48 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 four equivalent CuSe4 tetrahedra and edges with two equivalent NbSe4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 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 six CuSe4 tetrahedra and edges with two equivalent NbSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, one Nb5+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry tomore » two equivalent K1+, one Nb5+, and two Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Nb5+, and one Cu1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6599
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; KNb(CuSe2)2; Cu-K-Nb-Se
OSTI Identifier:
1281383
DOI:
10.17188/1281383

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KNb(CuSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281383.
Persson, Kristin, & Project, Materials. Materials Data on KNb(CuSe2)2 by Materials Project. United States. doi:10.17188/1281383.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KNb(CuSe2)2 by Materials Project". United States. doi:10.17188/1281383. https://www.osti.gov/servlets/purl/1281383. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1281383,
title = {Materials Data on KNb(CuSe2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KCu2NbSe4 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 3.45–3.93 Å. Nb5+ is bonded to four Se2- atoms to form NbSe4 tetrahedra that share edges with four CuSe4 tetrahedra. There are a spread of Nb–Se bond distances ranging from 2.43–2.48 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 four equivalent CuSe4 tetrahedra and edges with two equivalent NbSe4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 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 six CuSe4 tetrahedra and edges with two equivalent NbSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, one Nb5+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Nb5+, and two Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Nb5+, and one Cu1+ atom.},
doi = {10.17188/1281383},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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