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Title: Materials Data on Cs2Cu5Se4 by Materials Project

Abstract

Cs2Cu5Se4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.58–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.69 Å) and four longer (3.90 Å) Cs–Se bond lengths. There are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.78 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.38 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the third Cu+1.20+ site, Cu+1.20+ is bonded in a 1-coordinate geometry to one Cu+1.20+ and four Se2- atoms. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–Se bond distances ranging from 2.38–2.82 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2-more » is bonded in a 9-coordinate geometry to two equivalent Cs1+ and seven Cu+1.20+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to six Cs1+ and four Cu+1.20+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cs1+ and four Cu+1.20+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28467
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs2Cu5Se4; Cs-Cu-Se
OSTI Identifier:
1202565
DOI:
https://doi.org/10.17188/1202565

Citation Formats

The Materials Project. Materials Data on Cs2Cu5Se4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202565.
The Materials Project. Materials Data on Cs2Cu5Se4 by Materials Project. United States. doi:https://doi.org/10.17188/1202565
The Materials Project. 2020. "Materials Data on Cs2Cu5Se4 by Materials Project". United States. doi:https://doi.org/10.17188/1202565. https://www.osti.gov/servlets/purl/1202565. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1202565,
title = {Materials Data on Cs2Cu5Se4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Cu5Se4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.58–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.69 Å) and four longer (3.90 Å) Cs–Se bond lengths. There are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.78 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.38 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the third Cu+1.20+ site, Cu+1.20+ is bonded in a 1-coordinate geometry to one Cu+1.20+ and four Se2- atoms. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–Se bond distances ranging from 2.38–2.82 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and seven Cu+1.20+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to six Cs1+ and four Cu+1.20+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cs1+ and four Cu+1.20+ atoms.},
doi = {10.17188/1202565},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}