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Title: Materials Data on NiH5CN(ClO)2 by Materials Project

Abstract

NiCH(OCl)2NH4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four ammonium molecules and two NiCH(OCl)2 ribbons oriented in the (0, 0, 1) direction. In each NiCH(OCl)2 ribbon, Ni2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form edge-sharing NiCl4O2 octahedra. Both Ni–O bond lengths are 2.07 Å. All Ni–Cl bond lengths are 2.44 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a 2-coordinate geometry to one Ni2+ and one C2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1190493
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NiH5CN(ClO)2; C-Cl-H-N-Ni-O
OSTI Identifier:
1695809
DOI:
https://doi.org/10.17188/1695809

Citation Formats

The Materials Project. Materials Data on NiH5CN(ClO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695809.
The Materials Project. Materials Data on NiH5CN(ClO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1695809
The Materials Project. 2020. "Materials Data on NiH5CN(ClO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1695809. https://www.osti.gov/servlets/purl/1695809. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1695809,
title = {Materials Data on NiH5CN(ClO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NiCH(OCl)2NH4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four ammonium molecules and two NiCH(OCl)2 ribbons oriented in the (0, 0, 1) direction. In each NiCH(OCl)2 ribbon, Ni2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form edge-sharing NiCl4O2 octahedra. Both Ni–O bond lengths are 2.07 Å. All Ni–Cl bond lengths are 2.44 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a 2-coordinate geometry to one Ni2+ and one C2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.},
doi = {10.17188/1695809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}