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Title: Materials Data on MoBr2 by Materials Project

Abstract

MoBr2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two MoBr2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.70 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are one shorter (2.58 Å) and four longer (2.63 Å) Mo–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 11-coordinate geometry to three Mo2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-29555
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; MoBr2; Br-Mo
OSTI Identifier:
1204010
DOI:
https://doi.org/10.17188/1204010

Citation Formats

The Materials Project. Materials Data on MoBr2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204010.
The Materials Project. Materials Data on MoBr2 by Materials Project. United States. doi:https://doi.org/10.17188/1204010
The Materials Project. 2020. "Materials Data on MoBr2 by Materials Project". United States. doi:https://doi.org/10.17188/1204010. https://www.osti.gov/servlets/purl/1204010. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1204010,
title = {Materials Data on MoBr2 by Materials Project},
author = {The Materials Project},
abstractNote = {MoBr2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two MoBr2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.70 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are one shorter (2.58 Å) and four longer (2.63 Å) Mo–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 11-coordinate geometry to three Mo2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom.},
doi = {10.17188/1204010},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}