Materials Data on CaMgSiO4 by Materials Project

doi:10.17188/1280899

Title: Materials Data on CaMgSiO4 by Materials Project

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Abstract

CaMgSiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.76 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.40 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Mg2+, and one Si4+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jun 07 00:00:00 EDT 2017

Other Number(s):: mp-649595

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; CaMgSiO4; Ca-Mg-O-Si

OSTI Identifier:: 1280899

DOI:: https://doi.org/10.17188/1280899

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                    The Materials Project. Materials Data on CaMgSiO4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1280899.

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                    The Materials Project. Materials Data on CaMgSiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280899

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                    The Materials Project. 2017.  
"Materials Data on CaMgSiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280899.  https://www.osti.gov/servlets/purl/1280899. Pub date:Wed Jun 07 00:00:00 EDT 2017

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@article{osti_1280899,

  title        = {Materials Data on CaMgSiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaMgSiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.76 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.40 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Mg2+, and one Si4+ atom.},

  doi          = {10.17188/1280899},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jun 07 00:00:00 EDT 2017},

  month        = {Wed Jun 07 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1280899

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