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Title: Materials Data on CoBr3N5 by Materials Project

Abstract

CoN5Br3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four CoN5Br3 ribbons oriented in the (0, 1, 0) direction. Co4+ is bonded in a tetrahedral geometry to four N+1.40- atoms. There are a spread of Co–N bond distances ranging from 1.59–1.83 Å. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a bent 120 degrees geometry to two equivalent Br1+ atoms. Both N–Br bond lengths are 1.87 Å. In the second N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Co4+ and two equivalent Br1+ atoms. Both N–Br bond lengths are 2.52 Å. In the third N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Co4+ atom. In the fourth N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Co4+ and two Br1+ atoms. There are one shorter (1.99 Å) and one longer (2.18 Å) N–Br bond lengths. There are two inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a bent 150 degrees geometry to two equivalent N+1.40- atoms. In the second Br1+ site, Br1+ is bonded in a 2-coordinate geometry to three N+1.40- atoms.

Authors:
Publication Date:
Other Number(s):
mp-1204814
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; CoBr3N5; Br-Co-N
OSTI Identifier:
1683736
DOI:
https://doi.org/10.17188/1683736

Citation Formats

The Materials Project. Materials Data on CoBr3N5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1683736.
The Materials Project. Materials Data on CoBr3N5 by Materials Project. United States. doi:https://doi.org/10.17188/1683736
The Materials Project. 2019. "Materials Data on CoBr3N5 by Materials Project". United States. doi:https://doi.org/10.17188/1683736. https://www.osti.gov/servlets/purl/1683736. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1683736,
title = {Materials Data on CoBr3N5 by Materials Project},
author = {The Materials Project},
abstractNote = {CoN5Br3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four CoN5Br3 ribbons oriented in the (0, 1, 0) direction. Co4+ is bonded in a tetrahedral geometry to four N+1.40- atoms. There are a spread of Co–N bond distances ranging from 1.59–1.83 Å. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a bent 120 degrees geometry to two equivalent Br1+ atoms. Both N–Br bond lengths are 1.87 Å. In the second N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Co4+ and two equivalent Br1+ atoms. Both N–Br bond lengths are 2.52 Å. In the third N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Co4+ atom. In the fourth N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Co4+ and two Br1+ atoms. There are one shorter (1.99 Å) and one longer (2.18 Å) N–Br bond lengths. There are two inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a bent 150 degrees geometry to two equivalent N+1.40- atoms. In the second Br1+ site, Br1+ is bonded in a 2-coordinate geometry to three N+1.40- atoms.},
doi = {10.17188/1683736},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}