Materials Data on MgH6CO6 by Materials Project

doi:10.17188/1748730

Title: Materials Data on MgH6CO6 by Materials Project

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Abstract

MgCH6O6 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MgCH6O6 ribbons oriented in the (0, 1, 0) direction. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.04–2.19 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are six 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 0.99 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond lengthmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1199041

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; MgH6CO6; C-H-Mg-O

OSTI Identifier:: 1748730

DOI:: https://doi.org/10.17188/1748730

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                    The Materials Project. Materials Data on MgH6CO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748730.

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                    The Materials Project. Materials Data on MgH6CO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748730

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                    The Materials Project. 2020.  
"Materials Data on MgH6CO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748730.  https://www.osti.gov/servlets/purl/1748730. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1748730,

  title        = {Materials Data on MgH6CO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgCH6O6 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MgCH6O6 ribbons oriented in the (0, 1, 0) direction. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.04–2.19 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are six 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 0.99 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one C4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.},

  doi          = {10.17188/1748730},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1748730

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