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Title: Materials Data on KCu4Se3 by Materials Project

Abstract

KCu4Se3 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.44 Å. Cu+1.25+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.56 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Cu+1.25+ atoms. In the second Se2- site, Se2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-10092
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; KCu4Se3; Cu-K-Se
OSTI Identifier:
1186025
DOI:
10.17188/1186025

Citation Formats

Persson, Kristin. Materials Data on KCu4Se3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1186025.
Persson, Kristin. Materials Data on KCu4Se3 by Materials Project. United States. doi:10.17188/1186025.
Persson, Kristin. 2020. "Materials Data on KCu4Se3 by Materials Project". United States. doi:10.17188/1186025. https://www.osti.gov/servlets/purl/1186025. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1186025,
title = {Materials Data on KCu4Se3 by Materials Project},
author = {Persson, Kristin},
abstractNote = {KCu4Se3 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.44 Å. Cu+1.25+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.56 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Cu+1.25+ atoms. In the second Se2- site, Se2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms.},
doi = {10.17188/1186025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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