Materials Data on CsH2SNO3 by Materials Project

doi:10.17188/1675585

Title: Materials Data on CsH2SNO3 by Materials Project

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Abstract

CsNH2SO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Cs–H bond length is 3.39 Å. There are a spread of Cs–O bond distances ranging from 3.16–3.52 Å. 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 1.68 Å. There are two 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 Cs1+ and one N5+ atom. S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. There are three 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 three equivalent Cs1+ and one S2- atom. In the third O2- site, O2- is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1197853

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; CsH2SNO3; Cs-H-N-O-S

OSTI Identifier:: 1675585

DOI:: https://doi.org/10.17188/1675585

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                    The Materials Project. Materials Data on CsH2SNO3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1675585.

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                    The Materials Project. Materials Data on CsH2SNO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675585

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                    The Materials Project. 2019.  
"Materials Data on CsH2SNO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675585.  https://www.osti.gov/servlets/purl/1675585. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1675585,

  title        = {Materials Data on CsH2SNO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsNH2SO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Cs–H bond length is 3.39 Å. There are a spread of Cs–O bond distances ranging from 3.16–3.52 Å. 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 1.68 Å. There are two 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 Cs1+ and one N5+ atom. S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. There are three 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 three equivalent Cs1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one S2- atom.},

  doi          = {10.17188/1675585},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1675585

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