Materials Data on Ca2Al2SiO8 by Materials Project

doi:10.17188/1685781

Title: Materials Data on Ca2Al2SiO8 by Materials Project

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Abstract

Ca2Al2SiO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and edges with three equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There is two shorter (1.75 Å) and two longer (1.79 Å) Al–O bond length. Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Si–O bond lengths are 1.64 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ca atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Al atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1227478

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; Ca2Al2SiO8; Al-Ca-O-Si

OSTI Identifier:: 1685781

DOI:: https://doi.org/10.17188/1685781

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                    The Materials Project. Materials Data on Ca2Al2SiO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685781.

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                    The Materials Project. Materials Data on Ca2Al2SiO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685781

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                    The Materials Project. 2020.  
"Materials Data on Ca2Al2SiO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685781.  https://www.osti.gov/servlets/purl/1685781. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1685781,

  title        = {Materials Data on Ca2Al2SiO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Al2SiO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and edges with three equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There is two shorter (1.75 Å) and two longer (1.79 Å) Al–O bond length. Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Si–O bond lengths are 1.64 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ca atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Al atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom.},

  doi          = {10.17188/1685781},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685781

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