DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on NiH14C3NCl3O2 by Materials Project

Abstract

(C3NH9)2(NiH3(OCl)2)2(H2)2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydrochloric acid molecules; four hydrogen molecules; four trimethylamine molecules; and two NiH3(OCl)2 ribbons oriented in the (1, 0, 0) direction. In each NiH3(OCl)2 ribbon, Ni2+ is bonded to two equivalent O2- and four Cl1- atoms to form edge-sharing NiCl4O2 octahedra. Both Ni–O bond lengths are 2.02 Å. There are two shorter (2.49 Å) and two longer (2.51 Å) Ni–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1180373
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; NiH14C3NCl3O2; C-Cl-H-N-Ni-O
OSTI Identifier:
1654154
DOI:
https://doi.org/10.17188/1654154

Citation Formats

The Materials Project. Materials Data on NiH14C3NCl3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654154.
The Materials Project. Materials Data on NiH14C3NCl3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1654154
The Materials Project. 2020. "Materials Data on NiH14C3NCl3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1654154. https://www.osti.gov/servlets/purl/1654154. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1654154,
title = {Materials Data on NiH14C3NCl3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {(C3NH9)2(NiH3(OCl)2)2(H2)2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydrochloric acid molecules; four hydrogen molecules; four trimethylamine molecules; and two NiH3(OCl)2 ribbons oriented in the (1, 0, 0) direction. In each NiH3(OCl)2 ribbon, Ni2+ is bonded to two equivalent O2- and four Cl1- atoms to form edge-sharing NiCl4O2 octahedra. Both Ni–O bond lengths are 2.02 Å. There are two shorter (2.49 Å) and two longer (2.51 Å) Ni–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.},
doi = {10.17188/1654154},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}