Materials Data on CaYSiO5 by Materials Project

doi:10.17188/1733055

Title: Materials Data on CaYSiO5 by Materials Project

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Abstract

CaYSiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a pentagonal planar geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.41 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.24–2.32 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Y atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Ca, one Y, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Y, and one Si atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1213910

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; CaYSiO5; Ca-O-Si-Y

OSTI Identifier:: 1733055

DOI:: https://doi.org/10.17188/1733055

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                    The Materials Project. Materials Data on CaYSiO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733055.

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                    The Materials Project. Materials Data on CaYSiO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733055

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                    The Materials Project. 2020.  
"Materials Data on CaYSiO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733055.  https://www.osti.gov/servlets/purl/1733055. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1733055,

  title        = {Materials Data on CaYSiO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaYSiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a pentagonal planar geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.41 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.24–2.32 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Y atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Ca, one Y, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Y, and one Si atom.},

  doi          = {10.17188/1733055},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1733055

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