Materials Data on Mg4Al2H12CO18 by Materials Project

doi:10.17188/1685890

Title: Materials Data on Mg4Al2H12CO18 by Materials Project

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Abstract

(Mg2Al(HO)6)4(CO3)2(O2)3 crystallizes in the trigonal P31m space group. The structure is two-dimensional and consists of one carbonic acid molecule; three water molecules; and two Mg2Al(HO)6 sheets oriented in the (0, 0, 1) direction. In each Mg2Al(HO)6 sheet, Mg is bonded to six O atoms to form MgO6 octahedra that share edges with three equivalent MgO6 octahedra and edges with three equivalent AlO6 octahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Mg–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share edges with six equivalent MgO6 octahedra. All Al–O bond lengths are 1.93 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Mg, one Al, and one H atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Mg, onemore » Al, and one H atom.« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1222250

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; Mg4Al2H12CO18; Al-C-H-Mg-O

OSTI Identifier:: 1685890

DOI:: https://doi.org/10.17188/1685890

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                    The Materials Project. Materials Data on Mg4Al2H12CO18 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685890.

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                    The Materials Project. Materials Data on Mg4Al2H12CO18 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685890

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                    The Materials Project. 2020.  
"Materials Data on Mg4Al2H12CO18 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685890.  https://www.osti.gov/servlets/purl/1685890. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1685890,

  title        = {Materials Data on Mg4Al2H12CO18 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Mg2Al(HO)6)4(CO3)2(O2)3 crystallizes in the trigonal P31m space group. The structure is two-dimensional and consists of one carbonic acid molecule; three water molecules; and two Mg2Al(HO)6 sheets oriented in the (0, 0, 1) direction. In each Mg2Al(HO)6 sheet, Mg is bonded to six O atoms to form MgO6 octahedra that share edges with three equivalent MgO6 octahedra and edges with three equivalent AlO6 octahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Mg–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share edges with six equivalent MgO6 octahedra. All Al–O bond lengths are 1.93 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Mg, one Al, and one H atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Mg, one Al, and one H atom.},

  doi          = {10.17188/1685890},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685890

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