Materials Data on MgSi(HO2)2 by Materials Project

doi:10.17188/1751442

Title: Materials Data on MgSi(HO2)2 by Materials Project

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Abstract

MgSiO2(OH)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with eight equivalent SiO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mg–O bond distances ranging from 2.00–2.20 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with eight equivalent MgO6 octahedra and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.71–1.94 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, onemore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1078877

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; MgSi(HO2)2; H-Mg-O-Si

OSTI Identifier:: 1751442

DOI:: https://doi.org/10.17188/1751442

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                    The Materials Project. Materials Data on MgSi(HO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751442.

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                    The Materials Project. Materials Data on MgSi(HO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751442

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                    The Materials Project. 2020.  
"Materials Data on MgSi(HO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751442.  https://www.osti.gov/servlets/purl/1751442. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1751442,

  title        = {Materials Data on MgSi(HO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgSiO2(OH)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with eight equivalent SiO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mg–O bond distances ranging from 2.00–2.20 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with eight equivalent MgO6 octahedra and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.71–1.94 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, two equivalent Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mg2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Si4+, and one H1+ atom.},

  doi          = {10.17188/1751442},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1751442

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Materials Data on MgSi(HO2)2 by Materials Project

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