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Title: Materials Data on CoH6(NCl)2 by Materials Project

Abstract

CoH6(NCl)2 crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of two CoH6(NCl)2 ribbons oriented in the (1, 0, 0) direction. Co2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form edge-sharing CoN2Cl4 octahedra. Both Co–N bond lengths are 2.09 Å. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are two 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. Cl1- is bonded in an L-shaped geometry to two equivalent Co2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643913
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; CoH6(NCl)2; Cl-Co-H-N
OSTI Identifier:
1280381
DOI:
10.17188/1280381

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CoH6(NCl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280381.
Persson, Kristin, & Project, Materials. Materials Data on CoH6(NCl)2 by Materials Project. United States. doi:10.17188/1280381.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CoH6(NCl)2 by Materials Project". United States. doi:10.17188/1280381. https://www.osti.gov/servlets/purl/1280381. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1280381,
title = {Materials Data on CoH6(NCl)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CoH6(NCl)2 crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of two CoH6(NCl)2 ribbons oriented in the (1, 0, 0) direction. Co2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form edge-sharing CoN2Cl4 octahedra. Both Co–N bond lengths are 2.09 Å. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are two 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. Cl1- is bonded in an L-shaped geometry to two equivalent Co2+ atoms.},
doi = {10.17188/1280381},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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