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Title: Materials Data on CuMo3I7 by Materials Project

Abstract

Mo3CuI7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.93 Å. In the second Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.89 Å. In the third Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.91 Å. Cu1+ is bonded in a trigonal planar geometry to three I1- atoms. There are a spread of Cu–I bond distances ranging from 2.53–2.56 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom. In the third I1- site, I1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the fourth I1- site, I1- is bonded inmore » a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom. In the fifth I1- site, I1- is bonded in a 11-coordinate geometry to three Mo2+ atoms. In the sixth I1- site, I1- is bonded in a water-like geometry to one Mo2+ and one Cu1+ atom. In the seventh I1- site, I1- is bonded in a 12-coordinate geometry to three Mo2+ atoms.« less

Publication Date:
Other Number(s):
mp-29440
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; CuMo3I7; Cu-I-Mo
OSTI Identifier:
1203834
DOI:
https://doi.org/10.17188/1203834

Citation Formats

The Materials Project. Materials Data on CuMo3I7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203834.
The Materials Project. Materials Data on CuMo3I7 by Materials Project. United States. doi:https://doi.org/10.17188/1203834
The Materials Project. 2020. "Materials Data on CuMo3I7 by Materials Project". United States. doi:https://doi.org/10.17188/1203834. https://www.osti.gov/servlets/purl/1203834. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1203834,
title = {Materials Data on CuMo3I7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo3CuI7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.93 Å. In the second Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.89 Å. In the third Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.91 Å. Cu1+ is bonded in a trigonal planar geometry to three I1- atoms. There are a spread of Cu–I bond distances ranging from 2.53–2.56 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom. In the third I1- site, I1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom. In the fifth I1- site, I1- is bonded in a 11-coordinate geometry to three Mo2+ atoms. In the sixth I1- site, I1- is bonded in a water-like geometry to one Mo2+ and one Cu1+ atom. In the seventh I1- site, I1- is bonded in a 12-coordinate geometry to three Mo2+ atoms.},
doi = {10.17188/1203834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}