U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NiH15IO12 by Materials Project
Abstract
NiH13O11IH2O crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two water molecules and one NiH13O11I ribbon oriented in the (2, 0, 1) direction. In the NiH13O11I ribbon, Ni4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Ni–O bond distances ranging from 1.81–2.17 Å. There are thirteen 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 0.98 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to twomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1211334
- 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; NiH15IO12; H-I-Ni-O
- OSTI Identifier:
- 1673143
- DOI:
- https://doi.org/10.17188/1673143
Citation Formats
The Materials Project. Materials Data on NiH15IO12 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1673143.
The Materials Project. Materials Data on NiH15IO12 by Materials Project. United States. doi:https://doi.org/10.17188/1673143
The Materials Project. 2019.
"Materials Data on NiH15IO12 by Materials Project". United States. doi:https://doi.org/10.17188/1673143. https://www.osti.gov/servlets/purl/1673143. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1673143,
title = {Materials Data on NiH15IO12 by Materials Project},
author = {The Materials Project},
abstractNote = {NiH13O11IH2O crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two water molecules and one NiH13O11I ribbon oriented in the (2, 0, 1) direction. In the NiH13O11I ribbon, Ni4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Ni–O bond distances ranging from 1.81–2.17 Å. There are thirteen 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 0.98 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.63 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth 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 thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ni4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two H1+ and one I5+ atom. The O–I bond length is 2.20 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one I5+ atom. The O–I bond length is 2.09 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 2.05 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Ni4+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 2.08 Å. I5+ is bonded in a distorted square pyramidal geometry to five O2- atoms.},
doi = {10.17188/1673143},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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