Materials Data on H9C3SeN3 by Materials Project

doi:10.17188/1652053

Title: Materials Data on H9C3SeN3 by Materials Project

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Abstract

(C3H9Se)2(N2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight triazane molecules and eight C3H9Se clusters. In each C3H9Se cluster, there are three inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. In the second C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.95 Å. In the third C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. All C–H bond lengths are 1.10 Å. The C–Se bond length is 1.96 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to onemore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1200281

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; H9C3SeN3; C-H-N-Se

OSTI Identifier:: 1652053

DOI:: https://doi.org/10.17188/1652053

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                    The Materials Project. Materials Data on H9C3SeN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652053.

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                    The Materials Project. Materials Data on H9C3SeN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652053

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                    The Materials Project. 2020.  
"Materials Data on H9C3SeN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652053.  https://www.osti.gov/servlets/purl/1652053. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1652053,

  title        = {Materials Data on H9C3SeN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(C3H9Se)2(N2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight triazane molecules and eight C3H9Se clusters. In each C3H9Se cluster, there are three inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. In the second C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.95 Å. In the third C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. All C–H bond lengths are 1.10 Å. The C–Se bond length is 1.96 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. Se2- is bonded in a 6-coordinate geometry to three C+0.67+ atoms.},

  doi          = {10.17188/1652053},

  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/10.17188/1652053

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