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Title: Materials Data on CsS2N3O4 by Materials Project

Abstract

CsN3S2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.58 Å. There are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a linear geometry to two N+3.67+ atoms. There is one shorter (1.16 Å) and one longer (1.21 Å) N–N bond length. In the second N+3.67+ site, N+3.67+ is bonded in a single-bond geometry to one N+3.67+ atom. In the third N+3.67+ site, N+3.67+ is bonded in a trigonal non-coplanar geometry to one N+3.67+ and two S2- atoms. There are one shorter (2.32 Å) and one longer (2.40 Å) N–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one N+3.67+ and two O2- atoms. Both S–O bond lengths are 1.47 Å. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one N+3.67+ and two O2- atoms. Both S–O bond lengths are 1.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded inmore » a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556600
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; CsS2N3O4; Cs-N-O-S
OSTI Identifier:
1269442
DOI:
10.17188/1269442

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsS2N3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269442.
Persson, Kristin, & Project, Materials. Materials Data on CsS2N3O4 by Materials Project. United States. doi:10.17188/1269442.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsS2N3O4 by Materials Project". United States. doi:10.17188/1269442. https://www.osti.gov/servlets/purl/1269442. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269442,
title = {Materials Data on CsS2N3O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsN3S2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.58 Å. There are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a linear geometry to two N+3.67+ atoms. There is one shorter (1.16 Å) and one longer (1.21 Å) N–N bond length. In the second N+3.67+ site, N+3.67+ is bonded in a single-bond geometry to one N+3.67+ atom. In the third N+3.67+ site, N+3.67+ is bonded in a trigonal non-coplanar geometry to one N+3.67+ and two S2- atoms. There are one shorter (2.32 Å) and one longer (2.40 Å) N–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one N+3.67+ and two O2- atoms. Both S–O bond lengths are 1.47 Å. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one N+3.67+ and two O2- atoms. Both S–O bond lengths are 1.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom.},
doi = {10.17188/1269442},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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