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Title: Materials Data on NiH2SO5 by Materials Project

Abstract

NiH2SO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ni–O bond distances ranging from 2.04–2.15 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ni2+ and two equivalent H1+ atoms.

Publication Date:
Other Number(s):
mp-643570
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; NiH2SO5; H-Ni-O-S
OSTI Identifier:
1280326
DOI:
10.17188/1280326

Citation Formats

The Materials Project. Materials Data on NiH2SO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280326.
The Materials Project. Materials Data on NiH2SO5 by Materials Project. United States. doi:10.17188/1280326.
The Materials Project. 2020. "Materials Data on NiH2SO5 by Materials Project". United States. doi:10.17188/1280326. https://www.osti.gov/servlets/purl/1280326. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1280326,
title = {Materials Data on NiH2SO5 by Materials Project},
author = {The Materials Project},
abstractNote = {NiH2SO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ni–O bond distances ranging from 2.04–2.15 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ni2+ and two equivalent H1+ atoms.},
doi = {10.17188/1280326},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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