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Title: Materials Data on CsH5S2(NO3)2 by Materials Project

Abstract

CsH5S2(NO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two CsH5S2(NO3)2 sheets oriented in the (0, 0, 1) direction. Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent CsO8 hexagonal bipyramids, corners with six SNO3 tetrahedra, edges with two equivalent CsO8 hexagonal bipyramids, and an edgeedge with one SNO3 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.14–3.45 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. The N–S bond length is 1.80 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In themore » third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four equivalent CsO8 hexagonal bipyramids and an edgeedge with one CsO8 hexagonal bipyramid. There is two shorter (1.47 Å) and one longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form distorted SNO3 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids. There is one shorter (1.44 Å) and two longer (1.46 Å) S–O bond length. There are six 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 one Cs1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S2- atom.« less

Publication Date:
Other Number(s):
mp-773494
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; CsH5S2(NO3)2; Cs-H-N-O-S
OSTI Identifier:
1301898
DOI:
10.17188/1301898

Citation Formats

The Materials Project. Materials Data on CsH5S2(NO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301898.
The Materials Project. Materials Data on CsH5S2(NO3)2 by Materials Project. United States. doi:10.17188/1301898.
The Materials Project. 2020. "Materials Data on CsH5S2(NO3)2 by Materials Project". United States. doi:10.17188/1301898. https://www.osti.gov/servlets/purl/1301898. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301898,
title = {Materials Data on CsH5S2(NO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsH5S2(NO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two CsH5S2(NO3)2 sheets oriented in the (0, 0, 1) direction. Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent CsO8 hexagonal bipyramids, corners with six SNO3 tetrahedra, edges with two equivalent CsO8 hexagonal bipyramids, and an edgeedge with one SNO3 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.14–3.45 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. The N–S bond length is 1.80 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four equivalent CsO8 hexagonal bipyramids and an edgeedge with one CsO8 hexagonal bipyramid. There is two shorter (1.47 Å) and one longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form distorted SNO3 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids. There is one shorter (1.44 Å) and two longer (1.46 Å) S–O bond length. There are six 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 one Cs1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S2- atom.},
doi = {10.17188/1301898},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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