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Title: Materials Data on H4S4N6O by Materials Project

Abstract

NH4N5S4O is alpha Niobium phosphide structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules and four N5S4O clusters. In each N5S4O cluster, there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.64 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.67 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.66 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three N1+ and one O2- atom. The S–O bond length is 1.45 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three N1+ atoms.more » O2- is bonded in a single-bond geometry to one S2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-696283
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; H4S4N6O; H-N-O-S
OSTI Identifier:
1284981
DOI:
10.17188/1284981

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H4S4N6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284981.
Persson, Kristin, & Project, Materials. Materials Data on H4S4N6O by Materials Project. United States. doi:10.17188/1284981.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H4S4N6O by Materials Project". United States. doi:10.17188/1284981. https://www.osti.gov/servlets/purl/1284981. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1284981,
title = {Materials Data on H4S4N6O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NH4N5S4O is alpha Niobium phosphide structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules and four N5S4O clusters. In each N5S4O cluster, there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.64 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.67 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.66 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three N1+ and one O2- atom. The S–O bond length is 1.45 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three N1+ atoms. O2- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1284981},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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