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Title: Materials Data on Co2Br3(N2O)3 by Materials Project

Abstract

Co2N5O2Br2ONBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two nitrosyl bromide molecules and two Co2N5O2Br2 ribbons oriented in the (0, 0, 1) direction. In each Co2N5O2Br2 ribbon, there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded in a tetrahedral geometry to three N+1.67- and one O2- atom. There are a spread of Co–N bond distances ranging from 1.59–1.84 Å. The Co–O bond length is 1.78 Å. In the second Co+3.50+ site, Co+3.50+ is bonded in a trigonal planar geometry to two N+1.67- and one O2- atom. Both Co–N bond lengths are 1.74 Å. The Co–O bond length is 1.73 Å. There are five inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a single-bond geometry to one Co+3.50+ atom. In the second N+1.67- site, N+1.67- is bonded in a distorted single-bond geometry to one Co+3.50+ and one Br3+ atom. The N–Br bond length is 1.89 Å. In the third N+1.67- site, N+1.67- is bonded in a bent 120 degrees geometry to one Co+3.50+ and one O2- atom. The N–O bond length is 1.19 Å. In the fourth N+1.67- site, N+1.67- is bonded in a distortedmore » bent 120 degrees geometry to one Co+3.50+ and one Br3+ atom. The N–Br bond length is 1.81 Å. In the fifth N+1.67- site, N+1.67- is bonded in a distorted single-bond geometry to one Co+3.50+ and one Br3+ atom. The N–Br bond length is 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Co+3.50+ atoms. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a bent 120 degrees geometry to two N+1.67- atoms. In the second Br3+ site, Br3+ is bonded in a distorted single-bond geometry to one N+1.67- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1182159
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; Co2Br3(N2O)3; Br-Co-N-O
OSTI Identifier:
1732524
DOI:
https://doi.org/10.17188/1732524

Citation Formats

The Materials Project. Materials Data on Co2Br3(N2O)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732524.
The Materials Project. Materials Data on Co2Br3(N2O)3 by Materials Project. United States. doi:https://doi.org/10.17188/1732524
The Materials Project. 2019. "Materials Data on Co2Br3(N2O)3 by Materials Project". United States. doi:https://doi.org/10.17188/1732524. https://www.osti.gov/servlets/purl/1732524. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1732524,
title = {Materials Data on Co2Br3(N2O)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Co2N5O2Br2ONBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two nitrosyl bromide molecules and two Co2N5O2Br2 ribbons oriented in the (0, 0, 1) direction. In each Co2N5O2Br2 ribbon, there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded in a tetrahedral geometry to three N+1.67- and one O2- atom. There are a spread of Co–N bond distances ranging from 1.59–1.84 Å. The Co–O bond length is 1.78 Å. In the second Co+3.50+ site, Co+3.50+ is bonded in a trigonal planar geometry to two N+1.67- and one O2- atom. Both Co–N bond lengths are 1.74 Å. The Co–O bond length is 1.73 Å. There are five inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a single-bond geometry to one Co+3.50+ atom. In the second N+1.67- site, N+1.67- is bonded in a distorted single-bond geometry to one Co+3.50+ and one Br3+ atom. The N–Br bond length is 1.89 Å. In the third N+1.67- site, N+1.67- is bonded in a bent 120 degrees geometry to one Co+3.50+ and one O2- atom. The N–O bond length is 1.19 Å. In the fourth N+1.67- site, N+1.67- is bonded in a distorted bent 120 degrees geometry to one Co+3.50+ and one Br3+ atom. The N–Br bond length is 1.81 Å. In the fifth N+1.67- site, N+1.67- is bonded in a distorted single-bond geometry to one Co+3.50+ and one Br3+ atom. The N–Br bond length is 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Co+3.50+ atoms. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a bent 120 degrees geometry to two N+1.67- atoms. In the second Br3+ site, Br3+ is bonded in a distorted single-bond geometry to one N+1.67- atom.},
doi = {10.17188/1732524},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}