Materials Data on Sn3H6CNO7 by Materials Project

doi:10.17188/1344567

Title: Materials Data on Sn3H6CNO7 by Materials Project

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Abstract

Sn3CNH6O7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sn3CNH6O7 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Sn+2.33+ sites. In the first Sn+2.33+ site, Sn+2.33+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.93–2.27 Å. In the second Sn+2.33+ site, Sn+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.88–2.19 Å. In the third Sn+2.33+ site, Sn+2.33+ is bonded to five O2- atoms to form corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.93–2.12 Å. C4+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a distorted tetrahedral geometry to one C4+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1016212

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; Sn3H6CNO7; C-H-N-O-Sn

OSTI Identifier:: 1344567

DOI:: https://doi.org/10.17188/1344567

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                    The Materials Project. Materials Data on Sn3H6CNO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1344567.

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                    The Materials Project. Materials Data on Sn3H6CNO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1344567

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                    The Materials Project. 2020.  
"Materials Data on Sn3H6CNO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1344567.  https://www.osti.gov/servlets/purl/1344567. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1344567,

  title        = {Materials Data on Sn3H6CNO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sn3CNH6O7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sn3CNH6O7 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Sn+2.33+ sites. In the first Sn+2.33+ site, Sn+2.33+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.93–2.27 Å. In the second Sn+2.33+ site, Sn+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.88–2.19 Å. In the third Sn+2.33+ site, Sn+2.33+ is bonded to five O2- atoms to form corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.93–2.12 Å. C4+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a distorted tetrahedral geometry to one C4+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.66 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.33+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Sn+2.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Sn+2.33+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.33+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Sn+2.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Sn+2.33+ atom.},

  doi          = {10.17188/1344567},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1344567

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