Materials Data on MgH8C4(N3O2)2 by Materials Project

doi:10.17188/1271678

Title: Materials Data on MgH8C4(N3O2)2 by Materials Project

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Abstract

MgC4H8(N3O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgC4H8(N3O2)2 clusters. Mg2+ is bonded in an octahedral geometry to two equivalent N3- and four O2- atoms. Both Mg–N bond lengths are 2.14 Å. There are two shorter (2.07 Å) and two longer (2.18 Å) Mg–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Mg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-560827

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; MgH8C4(N3O2)2; C-H-Mg-N-O

OSTI Identifier:: 1271678

DOI:: https://doi.org/10.17188/1271678

Citation Formats


                    The Materials Project. Materials Data on MgH8C4(N3O2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271678.

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                    The Materials Project. Materials Data on MgH8C4(N3O2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271678

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                    The Materials Project. 2020.  
"Materials Data on MgH8C4(N3O2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271678.  https://www.osti.gov/servlets/purl/1271678. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1271678,

  title        = {Materials Data on MgH8C4(N3O2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgC4H8(N3O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgC4H8(N3O2)2 clusters. Mg2+ is bonded in an octahedral geometry to two equivalent N3- and four O2- atoms. Both Mg–N bond lengths are 2.14 Å. There are two shorter (2.07 Å) and two longer (2.18 Å) Mg–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Mg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.},

  doi          = {10.17188/1271678},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271678

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