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Title: Materials Data on CrH18I7N6 by Materials Project

Abstract

Cr(NH3)6(I)7 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two Cr(NH3)6 clusters and four I clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six N+2.33- atoms. All Cr–N bond lengths are 2.10 Å. There are two inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In two of the I clusters, there aremore » two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom. The I–I bond length is 3.37 Å. In the second I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.87 Å. In two of the I clusters, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.94 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom.« less

Publication Date:
Other Number(s):
mp-758907
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; CrH18I7N6; Cr-H-I-N
OSTI Identifier:
1291301
DOI:
10.17188/1291301

Citation Formats

The Materials Project. Materials Data on CrH18I7N6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291301.
The Materials Project. Materials Data on CrH18I7N6 by Materials Project. United States. doi:10.17188/1291301.
The Materials Project. 2020. "Materials Data on CrH18I7N6 by Materials Project". United States. doi:10.17188/1291301. https://www.osti.gov/servlets/purl/1291301. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1291301,
title = {Materials Data on CrH18I7N6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr(NH3)6(I)7 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two Cr(NH3)6 clusters and four I clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six N+2.33- atoms. All Cr–N bond lengths are 2.10 Å. There are two inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In two of the I clusters, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom. The I–I bond length is 3.37 Å. In the second I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.87 Å. In two of the I clusters, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.94 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom.},
doi = {10.17188/1291301},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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