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Title: Materials Data on Cu13Se8 by Materials Project

Abstract

Cu13Se8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Cu+1.23+ sites. In the first Cu+1.23+ site, Cu+1.23+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.51 Å) Cu–Se bond lengths. In the second Cu+1.23+ site, Cu+1.23+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.49 Å) Cu–Se bond lengths. In the third Cu+1.23+ site, Cu+1.23+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to seven Cu+1.23+ atoms to form a mixture of distorted edge and corner-sharing SeCu7 hexagonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu+1.23+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-32857
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; Cu13Se8; Cu-Se
OSTI Identifier:
1206421
DOI:
10.17188/1206421

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu13Se8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206421.
Persson, Kristin, & Project, Materials. Materials Data on Cu13Se8 by Materials Project. United States. doi:10.17188/1206421.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu13Se8 by Materials Project". United States. doi:10.17188/1206421. https://www.osti.gov/servlets/purl/1206421. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1206421,
title = {Materials Data on Cu13Se8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu13Se8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Cu+1.23+ sites. In the first Cu+1.23+ site, Cu+1.23+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.51 Å) Cu–Se bond lengths. In the second Cu+1.23+ site, Cu+1.23+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.49 Å) Cu–Se bond lengths. In the third Cu+1.23+ site, Cu+1.23+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to seven Cu+1.23+ atoms to form a mixture of distorted edge and corner-sharing SeCu7 hexagonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu+1.23+ atoms.},
doi = {10.17188/1206421},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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