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Title: Materials Data on NiC4S4(NO6)2 by Materials Project

Abstract

NiO4(CO)2(CNS2O3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formaldehyde molecules, two CNS2O3 clusters, and one NiO4 cluster. In each CNS2O3 cluster, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.18 Å. N3+ is bonded in a distorted linear geometry to two S atoms. There is one shorter (1.08 Å) and one longer (1.23 Å) N–S bond length. There are two inequivalent S sites. In the first S site, S is bonded in an L-shaped geometry to one N3+ and one O2- atom. The S–O bond length is 1.29 Å. In the second S site, S is bonded in a 3-coordinate geometry to one N3+ and two O2- atoms. There are one shorter (1.43 Å) and one longer (2.68 Å) S–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one S atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S atom. In the NiO4 cluster,more » Ni2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.86 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.42 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+ and one O2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1193000
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; NiC4S4(NO6)2; C-N-Ni-O-S
OSTI Identifier:
1672243
DOI:
10.17188/1672243

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NiC4S4(NO6)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672243.
Persson, Kristin, & Project, Materials. Materials Data on NiC4S4(NO6)2 by Materials Project. United States. doi:10.17188/1672243.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on NiC4S4(NO6)2 by Materials Project". United States. doi:10.17188/1672243. https://www.osti.gov/servlets/purl/1672243. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1672243,
title = {Materials Data on NiC4S4(NO6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NiO4(CO)2(CNS2O3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formaldehyde molecules, two CNS2O3 clusters, and one NiO4 cluster. In each CNS2O3 cluster, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.18 Å. N3+ is bonded in a distorted linear geometry to two S atoms. There is one shorter (1.08 Å) and one longer (1.23 Å) N–S bond length. There are two inequivalent S sites. In the first S site, S is bonded in an L-shaped geometry to one N3+ and one O2- atom. The S–O bond length is 1.29 Å. In the second S site, S is bonded in a 3-coordinate geometry to one N3+ and two O2- atoms. There are one shorter (1.43 Å) and one longer (2.68 Å) S–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one S atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S atom. In the NiO4 cluster, Ni2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.86 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.42 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+ and one O2- atom.},
doi = {10.17188/1672243},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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