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Title: Materials Data on CaH2S2N2O9 by Materials Project

Abstract

CaH2S2O9N2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of four ammonia molecules and one CaH2S2O9 sheet oriented in the (0, 0, 1) direction. In the CaH2S2O9 sheet, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.74 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.51 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+more » atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195704
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaH2S2N2O9; Ca-H-N-O-S
OSTI Identifier:
1740221
DOI:
https://doi.org/10.17188/1740221

Citation Formats

The Materials Project. Materials Data on CaH2S2N2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740221.
The Materials Project. Materials Data on CaH2S2N2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1740221
The Materials Project. 2020. "Materials Data on CaH2S2N2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1740221. https://www.osti.gov/servlets/purl/1740221. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740221,
title = {Materials Data on CaH2S2N2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {CaH2S2O9N2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of four ammonia molecules and one CaH2S2O9 sheet oriented in the (0, 0, 1) direction. In the CaH2S2O9 sheet, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.74 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.51 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S2+ atom.},
doi = {10.17188/1740221},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}