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Title: Materials Data on Cr(NO2)2 by Materials Project

Abstract

Cr(NO2)2 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of two Cr(NO2)2 clusters. In one of the Cr(NO2)2 clusters, Cr6+ is bonded in a 1-coordinate geometry to two N1+ and three O2- atoms. There is one shorter (1.90 Å) and one longer (1.98 Å) Cr–N bond length. There is one shorter (1.59 Å) and two longer (1.89 Å) Cr–O bond length. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted water-like geometry to one Cr6+ and two equivalent O2- atoms. Both N–O bond lengths are 1.40 Å. In the second N1+ site, N1+ is bonded in a distorted single-bond geometry to one Cr6+ and one O2- atom. The N–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In one of the Cr(NO2)2 clusters, Cr6+ is bonded in a tetrahedral geometry to four O2-more » atoms. There are a spread of Cr–O bond distances ranging from 1.63–2.15 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.20 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one N1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one N1+ atom.« less

Publication Date:
Other Number(s):
mp-1105410
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; Cr(NO2)2; Cr-N-O
OSTI Identifier:
1707642
DOI:
https://doi.org/10.17188/1707642

Citation Formats

The Materials Project. Materials Data on Cr(NO2)2 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1707642.
The Materials Project. Materials Data on Cr(NO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1707642
The Materials Project. 2018. "Materials Data on Cr(NO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1707642. https://www.osti.gov/servlets/purl/1707642. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1707642,
title = {Materials Data on Cr(NO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr(NO2)2 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of two Cr(NO2)2 clusters. In one of the Cr(NO2)2 clusters, Cr6+ is bonded in a 1-coordinate geometry to two N1+ and three O2- atoms. There is one shorter (1.90 Å) and one longer (1.98 Å) Cr–N bond length. There is one shorter (1.59 Å) and two longer (1.89 Å) Cr–O bond length. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted water-like geometry to one Cr6+ and two equivalent O2- atoms. Both N–O bond lengths are 1.40 Å. In the second N1+ site, N1+ is bonded in a distorted single-bond geometry to one Cr6+ and one O2- atom. The N–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In one of the Cr(NO2)2 clusters, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–2.15 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.20 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one N1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one N1+ atom.},
doi = {10.17188/1707642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}