U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NiH8(IO5)2 by Materials Project
Abstract
NiH8(O5I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NiH8(O5I)2 sheet oriented in the (1, 0, 0) direction. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. There are four 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 distorted 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 third 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 fourth 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.more »
- Publication Date:
- Other Number(s):
- mp-540626
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; H-I-Ni-O; NiH8(IO5)2; crystal structure
- OSTI Identifier:
- 1264486
- DOI:
- https://doi.org/10.17188/1264486
Citation Formats
Materials Data on NiH8(IO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264486.
Materials Data on NiH8(IO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1264486
2020.
"Materials Data on NiH8(IO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1264486. https://www.osti.gov/servlets/purl/1264486. Pub date:Mon Jul 20 04:00:00 UTC 2020
@article{osti_1264486,
title = {Materials Data on NiH8(IO5)2 by Materials Project},
abstractNote = {NiH8(O5I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NiH8(O5I)2 sheet oriented in the (1, 0, 0) direction. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. There are four 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 distorted 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 third 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 fourth 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+, one H1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth 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 fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},
doi = {10.17188/1264486},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 04:00:00 UTC 2020},
month = {Mon Jul 20 04:00:00 UTC 2020}
}