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Title: Materials Data on NiH48C16S8(NO7)2 by Materials Project

Abstract

Ni(SO)6(CH3)16(NO3)2(SO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen methane molecules, two nitric acid molecules, two sulfur monoxide molecules, and one Ni(SO)6 cluster. In the Ni(SO)6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 2.08–2.10 Å. There are three inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to one O atom. The S–O bond length is 1.53 Å. In the second S site, S is bonded in a distorted single-bond geometry to one O atom. The S–O bond length is 1.54 Å. In the third S site, S is bonded in a distorted single-bond geometry to one O atom. The S–O bond length is 1.53 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Nimore » and one S atom.« less

Publication Date:
Other Number(s):
mp-744812
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; NiH48C16S8(NO7)2; C-H-N-Ni-O-S
OSTI Identifier:
1281981
DOI:
10.17188/1281981

Citation Formats

The Materials Project. Materials Data on NiH48C16S8(NO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281981.
The Materials Project. Materials Data on NiH48C16S8(NO7)2 by Materials Project. United States. doi:10.17188/1281981.
The Materials Project. 2020. "Materials Data on NiH48C16S8(NO7)2 by Materials Project". United States. doi:10.17188/1281981. https://www.osti.gov/servlets/purl/1281981. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281981,
title = {Materials Data on NiH48C16S8(NO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni(SO)6(CH3)16(NO3)2(SO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen methane molecules, two nitric acid molecules, two sulfur monoxide molecules, and one Ni(SO)6 cluster. In the Ni(SO)6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 2.08–2.10 Å. There are three inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to one O atom. The S–O bond length is 1.53 Å. In the second S site, S is bonded in a distorted single-bond geometry to one O atom. The S–O bond length is 1.54 Å. In the third S site, S is bonded in a distorted single-bond geometry to one O atom. The S–O bond length is 1.53 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom.},
doi = {10.17188/1281981},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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