Materials Data on Al2SiO6 by Materials Project

doi:10.17188/1748397

Title: Materials Data on Al2SiO6 by Materials Project

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Abstract

Al2SiO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1196880

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; Al2SiO6; Al-O-Si

OSTI Identifier:: 1748397

DOI:: https://doi.org/10.17188/1748397

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                    The Materials Project. Materials Data on Al2SiO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748397.

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                    The Materials Project. Materials Data on Al2SiO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748397

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                    The Materials Project. 2020.  
"Materials Data on Al2SiO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748397.  https://www.osti.gov/servlets/purl/1748397. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1748397,

  title        = {Materials Data on Al2SiO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al2SiO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms.},

  doi          = {10.17188/1748397},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1748397

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