Materials Data on CaScAlSiO6 by Materials Project

doi:10.17188/1207621

Title: Materials Data on CaScAlSiO6 by Materials Project

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Abstract

CaScAlSiO6 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent AlO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.32 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-39167

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; CaScAlSiO6; Al-Ca-O-Sc-Si

OSTI Identifier:: 1207621

DOI:: https://doi.org/10.17188/1207621

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                    The Materials Project. Materials Data on CaScAlSiO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207621.

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                    The Materials Project. Materials Data on CaScAlSiO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207621

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                    The Materials Project. 2020.  
"Materials Data on CaScAlSiO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207621.  https://www.osti.gov/servlets/purl/1207621. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1207621,

  title        = {Materials Data on CaScAlSiO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaScAlSiO6 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent AlO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.32 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sc3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to one Ca2+, two equivalent Sc3+, and one Al3+ atom to form distorted edge-sharing OCaSc2Al tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sc3+, and one Si4+ atom.},

  doi          = {10.17188/1207621},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1207621

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