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Title: Materials Data on Mo2C8Br8N2O3 by Materials Project

Abstract

Mo2O3Br8(C)3C2NC3N crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four ch3nc molecules; twelve methane molecules; and four Mo2O3Br8 clusters. In each Mo2O3Br8 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five Br1- atoms to form distorted edge-sharing MoBr5 trigonal bipyramids. There are a spread of Mo–Br bond distances ranging from 2.41–2.69 Å. In the second Mo6+ site, Mo6+ is bonded to five Br1- atoms to form distorted edge-sharing MoBr5 trigonal bipyramids. There are a spread of Mo–Br bond distances ranging from 2.41–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. Both O–O bond lengths are 1.29 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The O–Br bond length is 3.53 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the secondmore » Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Mo6+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Mo6+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mo6+ and one O2- atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1182454
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; Mo2C8Br8N2O3; Br-C-Mo-N-O
OSTI Identifier:
1732318
DOI:
https://doi.org/10.17188/1732318

Citation Formats

The Materials Project. Materials Data on Mo2C8Br8N2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732318.
The Materials Project. Materials Data on Mo2C8Br8N2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1732318
The Materials Project. 2020. "Materials Data on Mo2C8Br8N2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1732318. https://www.osti.gov/servlets/purl/1732318. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1732318,
title = {Materials Data on Mo2C8Br8N2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo2O3Br8(C)3C2NC3N crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four ch3nc molecules; twelve methane molecules; and four Mo2O3Br8 clusters. In each Mo2O3Br8 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five Br1- atoms to form distorted edge-sharing MoBr5 trigonal bipyramids. There are a spread of Mo–Br bond distances ranging from 2.41–2.69 Å. In the second Mo6+ site, Mo6+ is bonded to five Br1- atoms to form distorted edge-sharing MoBr5 trigonal bipyramids. There are a spread of Mo–Br bond distances ranging from 2.41–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. Both O–O bond lengths are 1.29 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The O–Br bond length is 3.53 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Mo6+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Mo6+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mo6+ and one O2- atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom.},
doi = {10.17188/1732318},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}