Materials Data on Cs2Sn(H2N)6 by Materials Project

doi:10.17188/1262389

Title: Materials Data on Cs2Sn(H2N)6 by Materials Project

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Abstract

Cs2Sn(NH2)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs1+ is bonded to three equivalent N3- and nine H1+ atoms to form distorted CsH9N3 cuboctahedra that share corners with three equivalent SnN6 octahedra and edges with three equivalent CsH9N3 cuboctahedra. The corner-sharing octahedral tilt angles are 74°. All Cs–N bond lengths are 3.21 Å. There are a spread of Cs–H bond distances ranging from 3.13–3.27 Å. Sn4+ is bonded to six equivalent N3- atoms to form SnN6 octahedra that share corners with six equivalent CsH9N3 cuboctahedra. All Sn–N bond lengths are 2.22 Å. N3- is bonded in a distorted water-like geometry to one Cs1+, one Sn4+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-505233

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; Cs2Sn(H2N)6; Cs-H-N-Sn

OSTI Identifier:: 1262389

DOI:: https://doi.org/10.17188/1262389

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                    The Materials Project. Materials Data on Cs2Sn(H2N)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262389.

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                    The Materials Project. Materials Data on Cs2Sn(H2N)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262389

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                    The Materials Project. 2020.  
"Materials Data on Cs2Sn(H2N)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262389.  https://www.osti.gov/servlets/purl/1262389. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1262389,

  title        = {Materials Data on Cs2Sn(H2N)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2Sn(NH2)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs1+ is bonded to three equivalent N3- and nine H1+ atoms to form distorted CsH9N3 cuboctahedra that share corners with three equivalent SnN6 octahedra and edges with three equivalent CsH9N3 cuboctahedra. The corner-sharing octahedral tilt angles are 74°. All Cs–N bond lengths are 3.21 Å. There are a spread of Cs–H bond distances ranging from 3.13–3.27 Å. Sn4+ is bonded to six equivalent N3- atoms to form SnN6 octahedra that share corners with six equivalent CsH9N3 cuboctahedra. All Sn–N bond lengths are 2.22 Å. N3- is bonded in a distorted water-like geometry to one Cs1+, one Sn4+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom.},

  doi          = {10.17188/1262389},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1262389

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