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Title: Materials Data on Ni(H2Cl)2 by Materials Project

Abstract

Ni(H2Cl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six H atoms. There are a spread of Ni–H bond distances ranging from 1.44–1.61 Å. In the second Ni2+ site, Ni2+ is bonded to six Cl1- atoms to form corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.45 Å) Ni–Cl bond lengths. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to one Ni2+, one H, and four equivalent Cl1- atoms. The H–H bond length is 0.73 Å. All H–Cl bond lengths are 2.48 Å. In the second H site, H is bonded in a single-bond geometry to one Ni2+ atom. In the third H site, H is bonded in a distorted single-bond geometry to one Ni2+ and one Cl1- atom. The H–Cl bond length is 2.57 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent H atoms. In the second Cl1-more » site, Cl1- is bonded in a single-bond geometry to one Ni2+ atom. In the third Cl1- site, Cl1- is bonded to two equivalent Ni2+ and four equivalent H atoms to form distorted corner-sharing ClNi2H4 octahedra. The corner-sharing octahedra tilt angles range from 0–90°.« less

Authors:
Publication Date:
Other Number(s):
mp-1210104
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; Ni(H2Cl)2; Cl-H-Ni
OSTI Identifier:
1684388
DOI:
https://doi.org/10.17188/1684388

Citation Formats

The Materials Project. Materials Data on Ni(H2Cl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684388.
The Materials Project. Materials Data on Ni(H2Cl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1684388
The Materials Project. 2020. "Materials Data on Ni(H2Cl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1684388. https://www.osti.gov/servlets/purl/1684388. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1684388,
title = {Materials Data on Ni(H2Cl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni(H2Cl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six H atoms. There are a spread of Ni–H bond distances ranging from 1.44–1.61 Å. In the second Ni2+ site, Ni2+ is bonded to six Cl1- atoms to form corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.45 Å) Ni–Cl bond lengths. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to one Ni2+, one H, and four equivalent Cl1- atoms. The H–H bond length is 0.73 Å. All H–Cl bond lengths are 2.48 Å. In the second H site, H is bonded in a single-bond geometry to one Ni2+ atom. In the third H site, H is bonded in a distorted single-bond geometry to one Ni2+ and one Cl1- atom. The H–Cl bond length is 2.57 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent H atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ni2+ atom. In the third Cl1- site, Cl1- is bonded to two equivalent Ni2+ and four equivalent H atoms to form distorted corner-sharing ClNi2H4 octahedra. The corner-sharing octahedra tilt angles range from 0–90°.},
doi = {10.17188/1684388},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}