Materials Data on NiH8(ClO2)2 by Materials Project
Abstract
NiH8(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two NiH8(O2Cl)2 ribbons oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to four O2- and two Cl1- atoms. There are a spread of Ni–O bond distances ranging from 2.09–2.15 Å. There are one shorter (2.37 Å) and one longer (2.42 Å) Ni–Cl bond lengths. There are eight 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- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.09 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. In the fifth 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 sixth H1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-735531
- 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; NiH8(ClO2)2; Cl-H-Ni-O
- OSTI Identifier:
- 1287812
- DOI:
- https://doi.org/10.17188/1287812
Citation Formats
The Materials Project. Materials Data on NiH8(ClO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287812.
The Materials Project. Materials Data on NiH8(ClO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1287812
The Materials Project. 2020.
"Materials Data on NiH8(ClO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1287812. https://www.osti.gov/servlets/purl/1287812. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1287812,
title = {Materials Data on NiH8(ClO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NiH8(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two NiH8(O2Cl)2 ribbons oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to four O2- and two Cl1- atoms. There are a spread of Ni–O bond distances ranging from 2.09–2.15 Å. There are one shorter (2.37 Å) and one longer (2.42 Å) Ni–Cl bond lengths. There are eight 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- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.09 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh 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 eighth 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 four 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 water-like geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ni2+ atom.},
doi = {10.17188/1287812},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}