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Title: Materials Data on NiH44C12N8(ClO5)2 by Materials Project

Abstract

Ni(H2O)2(CH2)2(CNHCH3)2(H2)2(C3N3H6OCl)2(H2O)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethylamine molecules, four hydrogen molecules, six hydrogen hydrate molecules, two methane molecules, two C3N3H6OCl clusters, and one Ni(H2O)2 cluster. In each C3N3H6OCl cluster, there are three inequivalent C sites. In the first C site, C is bonded in a 3-coordinate geometry to two N3- and one H1+ atom. There is one shorter (1.14 Å) and one longer (1.51 Å) C–N bond length. The C–H bond length is 1.28 Å. In the second C site, C is bonded in a 2-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.50 Å. There is one shorter (0.84 Å) and one longer (1.70 Å) C–H bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.11 Å. The C–H bond length is 1.12 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one C and two H1+ atoms. There is one shorter (1.38 Å) and one longer (1.61 Å) N–H bond length.more » In the second N3- site, N3- is bonded in a 2-coordinate geometry to one C and one H1+ atom. The N–H bond length is 1.32 Å. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two C atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one C, one N3-, and one Cl1- atom. The H–Cl bond length is 1.95 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.33 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 0.79 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a 1-coordinate geometry to one C and one N3- atom. O2- is bonded in a distorted bent 120 degrees geometry to two H1+ atoms. Cl1- is bonded in a single-bond geometry to one H1+ atom. In the Ni(H2O)2 cluster, Ni2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 2.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.67 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.04 Å. O2- is bonded in a distorted single-bond geometry to one Ni2+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-746343
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; NiH44C12N8(ClO5)2; C-Cl-H-N-Ni-O
OSTI Identifier:
1268373
DOI:
10.17188/1268373

Citation Formats

The Materials Project. Materials Data on NiH44C12N8(ClO5)2 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1268373.
The Materials Project. Materials Data on NiH44C12N8(ClO5)2 by Materials Project. United States. doi:10.17188/1268373.
The Materials Project. 2014. "Materials Data on NiH44C12N8(ClO5)2 by Materials Project". United States. doi:10.17188/1268373. https://www.osti.gov/servlets/purl/1268373. Pub date:Tue Jan 28 00:00:00 EST 2014
@article{osti_1268373,
title = {Materials Data on NiH44C12N8(ClO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni(H2O)2(CH2)2(CNHCH3)2(H2)2(C3N3H6OCl)2(H2O)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethylamine molecules, four hydrogen molecules, six hydrogen hydrate molecules, two methane molecules, two C3N3H6OCl clusters, and one Ni(H2O)2 cluster. In each C3N3H6OCl cluster, there are three inequivalent C sites. In the first C site, C is bonded in a 3-coordinate geometry to two N3- and one H1+ atom. There is one shorter (1.14 Å) and one longer (1.51 Å) C–N bond length. The C–H bond length is 1.28 Å. In the second C site, C is bonded in a 2-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.50 Å. There is one shorter (0.84 Å) and one longer (1.70 Å) C–H bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.11 Å. The C–H bond length is 1.12 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one C and two H1+ atoms. There is one shorter (1.38 Å) and one longer (1.61 Å) N–H bond length. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one C and one H1+ atom. The N–H bond length is 1.32 Å. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two C atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one C, one N3-, and one Cl1- atom. The H–Cl bond length is 1.95 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.33 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 0.79 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a 1-coordinate geometry to one C and one N3- atom. O2- is bonded in a distorted bent 120 degrees geometry to two H1+ atoms. Cl1- is bonded in a single-bond geometry to one H1+ atom. In the Ni(H2O)2 cluster, Ni2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 2.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.67 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.04 Å. O2- is bonded in a distorted single-bond geometry to one Ni2+ and two H1+ atoms.},
doi = {10.17188/1268373},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {1}
}

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