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Title: Materials Data on Mo3Br6O by Materials Project

Abstract

Mo3OBr6 is Indium structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two Mo3OBr6 clusters. there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are one shorter (2.54 Å) and four longer (2.71 Å) Mo–Br bond lengths. In the second Mo+2.67+ site, Mo+2.67+ is bonded in a distorted single-bond geometry to one O2- and four equivalent Br1- atoms. The Mo–O bond length is 1.72 Å. All Mo–Br bond lengths are 2.87 Å. O2- is bonded in a single-bond geometry to one Mo+2.67+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo+2.67+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms.

Publication Date:
Other Number(s):
mp-1180391
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; Mo3Br6O; Br-Mo-O
OSTI Identifier:
1656196
DOI:
https://doi.org/10.17188/1656196

Citation Formats

The Materials Project. Materials Data on Mo3Br6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656196.
The Materials Project. Materials Data on Mo3Br6O by Materials Project. United States. doi:https://doi.org/10.17188/1656196
The Materials Project. 2020. "Materials Data on Mo3Br6O by Materials Project". United States. doi:https://doi.org/10.17188/1656196. https://www.osti.gov/servlets/purl/1656196. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1656196,
title = {Materials Data on Mo3Br6O by Materials Project},
author = {The Materials Project},
abstractNote = {Mo3OBr6 is Indium structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two Mo3OBr6 clusters. there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are one shorter (2.54 Å) and four longer (2.71 Å) Mo–Br bond lengths. In the second Mo+2.67+ site, Mo+2.67+ is bonded in a distorted single-bond geometry to one O2- and four equivalent Br1- atoms. The Mo–O bond length is 1.72 Å. All Mo–Br bond lengths are 2.87 Å. O2- is bonded in a single-bond geometry to one Mo+2.67+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo+2.67+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms.},
doi = {10.17188/1656196},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}