Materials Data on MgH8C3(NO3)2 by Materials Project

doi:10.17188/1663667

Title: Materials Data on MgH8C3(NO3)2 by Materials Project

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Abstract

MgH3(CO2)3NH3NH2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one MgH3(CO2)3 framework. In the MgH3(CO2)3 framework, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.15 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1198574

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; MgH8C3(NO3)2; C-H-Mg-N-O

OSTI Identifier:: 1663667

DOI:: https://doi.org/10.17188/1663667

Citation Formats


                    The Materials Project. Materials Data on MgH8C3(NO3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1663667.

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                    The Materials Project. Materials Data on MgH8C3(NO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663667

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                    The Materials Project. 2019.  
"Materials Data on MgH8C3(NO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663667.  https://www.osti.gov/servlets/purl/1663667. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1663667,

  title        = {Materials Data on MgH8C3(NO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgH3(CO2)3NH3NH2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one MgH3(CO2)3 framework. In the MgH3(CO2)3 framework, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.15 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C+2.67+ atom.},

  doi          = {10.17188/1663667},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1663667

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