DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on NiH12(BrO7)2 by Materials Project

Abstract

Ni(HO)12(BrO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hypobromous acid molecules and one Ni(HO)12 cluster. In the Ni(HO)12 cluster, Ni is bonded in a 6-coordinate geometry to six O atoms. There is four shorter (1.83 Å) and two longer (1.84 Å) Ni–O bond length. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixthmore » H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ni and one H atom. In the second O site, O is bonded in a water-like geometry to one Ni and one H atom. In the third O site, O is bonded in a water-like geometry to one Ni and one H atom. In the fourth O site, O is bonded in a water-like geometry to two H atoms. In the fifth O site, O is bonded in a water-like geometry to two H atoms. In the sixth O site, O is bonded in a water-like geometry to two H atoms.« less

Publication Date:
Other Number(s):
mp-1180100
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; NiH12(BrO7)2; Br-H-Ni-O
OSTI Identifier:
1685706
DOI:
https://doi.org/10.17188/1685706

Citation Formats

The Materials Project. Materials Data on NiH12(BrO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685706.
The Materials Project. Materials Data on NiH12(BrO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1685706
The Materials Project. 2020. "Materials Data on NiH12(BrO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1685706. https://www.osti.gov/servlets/purl/1685706. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685706,
title = {Materials Data on NiH12(BrO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni(HO)12(BrO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hypobromous acid molecules and one Ni(HO)12 cluster. In the Ni(HO)12 cluster, Ni is bonded in a 6-coordinate geometry to six O atoms. There is four shorter (1.83 Å) and two longer (1.84 Å) Ni–O bond length. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ni and one H atom. In the second O site, O is bonded in a water-like geometry to one Ni and one H atom. In the third O site, O is bonded in a water-like geometry to one Ni and one H atom. In the fourth O site, O is bonded in a water-like geometry to two H atoms. In the fifth O site, O is bonded in a water-like geometry to two H atoms. In the sixth O site, O is bonded in a water-like geometry to two H atoms.},
doi = {10.17188/1685706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}