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Title: Materials Data on CrH17N4Cl2O3 by Materials Project

Abstract

CrN4H13O(H2O)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, eight water molecules, and two CrN4H13O clusters. In each CrN4H13O cluster, Cr3+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing CrN4O2 octahedra. There are one shorter (2.10 Å) and three longer (2.11 Å) Cr–N bond lengths. There are one shorter (2.00 Å) and one longer (2.01 Å) Cr–O bond lengths. There are four 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 trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth 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. Theremore » are thirteen 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 O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a distorted single-bond geometry to two equivalent Cr3+ and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-735512
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; CrH17N4Cl2O3; Cl-Cr-H-N-O
OSTI Identifier:
1287801
DOI:
10.17188/1287801

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CrH17N4Cl2O3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1287801.
Persson, Kristin, & Project, Materials. Materials Data on CrH17N4Cl2O3 by Materials Project. United States. doi:10.17188/1287801.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on CrH17N4Cl2O3 by Materials Project". United States. doi:10.17188/1287801. https://www.osti.gov/servlets/purl/1287801. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1287801,
title = {Materials Data on CrH17N4Cl2O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CrN4H13O(H2O)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, eight water molecules, and two CrN4H13O clusters. In each CrN4H13O cluster, Cr3+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing CrN4O2 octahedra. There are one shorter (2.10 Å) and three longer (2.11 Å) Cr–N bond lengths. There are one shorter (2.00 Å) and one longer (2.01 Å) Cr–O bond lengths. There are four 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 trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth 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. There are thirteen 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 O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a distorted single-bond geometry to two equivalent Cr3+ and one H1+ atom.},
doi = {10.17188/1287801},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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