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Title: Materials Data on Cr2H24(IN3)3 by Materials Project

Abstract

Cr2(N3H8)3(I)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of six hydriodic acid molecules and two Cr2(N3H8)3 clusters. In each Cr2(N3H8)3 cluster, Cr3+ is bonded to six N3- atoms to form face-sharing CrN6 octahedra. There are three shorter (2.05 Å) and three longer (2.13 Å) Cr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- 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 N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Cr3+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-720712
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; Cr2H24(IN3)3; Cr-H-I-N
OSTI Identifier:
1287219
DOI:
10.17188/1287219

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cr2H24(IN3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287219.
Persson, Kristin, & Project, Materials. Materials Data on Cr2H24(IN3)3 by Materials Project. United States. doi:10.17188/1287219.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cr2H24(IN3)3 by Materials Project". United States. doi:10.17188/1287219. https://www.osti.gov/servlets/purl/1287219. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287219,
title = {Materials Data on Cr2H24(IN3)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cr2(N3H8)3(I)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of six hydriodic acid molecules and two Cr2(N3H8)3 clusters. In each Cr2(N3H8)3 cluster, Cr3+ is bonded to six N3- atoms to form face-sharing CrN6 octahedra. There are three shorter (2.05 Å) and three longer (2.13 Å) Cr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- 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 N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Cr3+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1287219},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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