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Title: Materials Data on NiH4(IO4)2 by Materials Project

Abstract

NiH4(O4I)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NiH4(O4I)2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.09 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom.more » The O–I bond length is 1.84 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.« less

Publication Date:
Other Number(s):
mp-743693
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; NiH4(IO4)2; H-I-Ni-O
OSTI Identifier:
1288055
DOI:
https://doi.org/10.17188/1288055

Citation Formats

The Materials Project. Materials Data on NiH4(IO4)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1288055.
The Materials Project. Materials Data on NiH4(IO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1288055
The Materials Project. 2017. "Materials Data on NiH4(IO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1288055. https://www.osti.gov/servlets/purl/1288055. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1288055,
title = {Materials Data on NiH4(IO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NiH4(O4I)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NiH4(O4I)2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.09 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},
doi = {10.17188/1288055},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}