Materials Data on SnH12C6(NO2)2 by Materials Project

doi:10.17188/1749645

Title: Materials Data on SnH12C6(NO2)2 by Materials Project

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Abstract

SnC6H12(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four SnC6H12(NO2)2 clusters. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.16–2.48 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C site, C is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.36 Å. Theremore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1201486

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; SnH12C6(NO2)2; C-H-N-O-Sn

OSTI Identifier:: 1749645

DOI:: https://doi.org/10.17188/1749645

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                    The Materials Project. Materials Data on SnH12C6(NO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749645.

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                    The Materials Project. Materials Data on SnH12C6(NO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749645

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                    The Materials Project. 2020.  
"Materials Data on SnH12C6(NO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749645.  https://www.osti.gov/servlets/purl/1749645. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1749645,

  title        = {Materials Data on SnH12C6(NO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SnC6H12(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four SnC6H12(NO2)2 clusters. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.16–2.48 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C site, C is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.28 Å) and one longer (1.31 Å) C–O bond length. In the fifth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one C atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Sn2+ and one C atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one C atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sn2+ and one C atom.},

  doi          = {10.17188/1749645},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1749645

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