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Title: Materials Data on Cu(Mo3Se4)2 by Materials Project

Abstract

Cu(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.50+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.64 Å. Cu1+ is bonded in a distorted linear geometry to eight Se2- atoms. There are two shorter (2.34 Å) and six longer (3.29 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.50+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.50+ and one Cu1+ atom.

Publication Date:
Other Number(s):
mp-1104894
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; Cu(Mo3Se4)2; Cu-Mo-Se
OSTI Identifier:
1728760
DOI:
https://doi.org/10.17188/1728760

Citation Formats

The Materials Project. Materials Data on Cu(Mo3Se4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728760.
The Materials Project. Materials Data on Cu(Mo3Se4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1728760
The Materials Project. 2020. "Materials Data on Cu(Mo3Se4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1728760. https://www.osti.gov/servlets/purl/1728760. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1728760,
title = {Materials Data on Cu(Mo3Se4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.50+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.64 Å. Cu1+ is bonded in a distorted linear geometry to eight Se2- atoms. There are two shorter (2.34 Å) and six longer (3.29 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.50+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.50+ and one Cu1+ atom.},
doi = {10.17188/1728760},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}