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Title: Materials Data on CsCu4Se3 by Materials Project

Abstract

CsCu4Se3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Cs–Se bond lengths are 3.66 Å. Cu+1.25+ is bonded to four Se2- atoms to form a mixture of edge and corner-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 Cs1+ 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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505198
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; CsCu4Se3; Cs-Cu-Se
OSTI Identifier:
1262357
DOI:
10.17188/1262357

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsCu4Se3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262357.
Persson, Kristin, & Project, Materials. Materials Data on CsCu4Se3 by Materials Project. United States. doi:10.17188/1262357.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsCu4Se3 by Materials Project". United States. doi:10.17188/1262357. https://www.osti.gov/servlets/purl/1262357. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1262357,
title = {Materials Data on CsCu4Se3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsCu4Se3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Cs–Se bond lengths are 3.66 Å. Cu+1.25+ is bonded to four Se2- atoms to form a mixture of edge and corner-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 Cs1+ 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 = {10.17188/1262357},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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