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Title: Materials Data on NpCoS2(NO2)6 by Materials Project

Abstract

(Np(SO5)2)2(CoN3)2(N2)3(O2)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four azanide;cobalt(3+) molecules; four triaziridine molecules; two Np(SO5)2 ribbons oriented in the (1, 0, 0) direction; and two O2 ribbons oriented in the (1, 0, 0) direction. In each Np(SO5)2 ribbon, Np4+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.77–2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NpO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one NpO7 pentagonal bipyramid. There is two shorter (1.46 Å) and two longer (1.53 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Np4+ and one S2- atom. In the second O2- site, O2-more » is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Np4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Np4+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np4+ and one S2- atom. In each O2 ribbon, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent O2- atoms. Both O–O bond lengths are 1.61 Å. In the second O2- site, O2- is bonded in a linear geometry to two equivalent O2- atoms.« less

Publication Date:
Other Number(s):
mp-1182644
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; NpCoS2(NO2)6; Co-N-Np-O-S
OSTI Identifier:
1753982
DOI:
https://doi.org/10.17188/1753982

Citation Formats

The Materials Project. Materials Data on NpCoS2(NO2)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753982.
The Materials Project. Materials Data on NpCoS2(NO2)6 by Materials Project. United States. doi:https://doi.org/10.17188/1753982
The Materials Project. 2020. "Materials Data on NpCoS2(NO2)6 by Materials Project". United States. doi:https://doi.org/10.17188/1753982. https://www.osti.gov/servlets/purl/1753982. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1753982,
title = {Materials Data on NpCoS2(NO2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {(Np(SO5)2)2(CoN3)2(N2)3(O2)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four azanide;cobalt(3+) molecules; four triaziridine molecules; two Np(SO5)2 ribbons oriented in the (1, 0, 0) direction; and two O2 ribbons oriented in the (1, 0, 0) direction. In each Np(SO5)2 ribbon, Np4+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.77–2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NpO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one NpO7 pentagonal bipyramid. There is two shorter (1.46 Å) and two longer (1.53 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Np4+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Np4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Np4+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np4+ and one S2- atom. In each O2 ribbon, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent O2- atoms. Both O–O bond lengths are 1.61 Å. In the second O2- site, O2- is bonded in a linear geometry to two equivalent O2- atoms.},
doi = {10.17188/1753982},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}