Materials Data on Mg5(C2O9)2 by Materials Project

doi:10.17188/1680568

Title: Materials Data on Mg5(C2O9)2 by Materials Project

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Abstract

Mg5(C2O9)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mg–O bond distances ranging from 2.01–2.11 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bondmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1210910

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; Mg5(C2O9)2; C-Mg-O

OSTI Identifier:: 1680568

DOI:: https://doi.org/10.17188/1680568

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                    The Materials Project. Materials Data on Mg5(C2O9)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680568.

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                    The Materials Project. Materials Data on Mg5(C2O9)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680568

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                    The Materials Project. 2020.  
"Materials Data on Mg5(C2O9)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680568.  https://www.osti.gov/servlets/purl/1680568. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1680568,

  title        = {Materials Data on Mg5(C2O9)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg5(C2O9)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mg–O bond distances ranging from 2.01–2.11 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to two Mg and one C atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one Mg atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom. In the sixth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mg atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Mg and one C atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom.},

  doi          = {10.17188/1680568},

  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/10.17188/1680568

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