Materials Data on Ca2YBeO5 by Materials Project

doi:10.17188/1729301

Title: Materials Data on Ca2YBeO5 by Materials Project

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Abstract

Ca2BeYO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.81 Å. Be is bonded in a tetrahedral geometry to four O atoms. There are a spread of Be–O bond distances ranging from 1.61–1.65 Å. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.29–2.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Ca, one Be, and one Y atom. In the second O site, O is bonded in a 1-coordinate geometry to four equivalent Ca, one Be, and one Y atom. In the third O site, O is bonded to four equivalent Ca and two equivalent Y atoms to form distorted corner-sharing OCa4Y2 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Ca, one Be, and two equivalent Y atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1214112

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; Ca2YBeO5; Be-Ca-O-Y

OSTI Identifier:: 1729301

DOI:: https://doi.org/10.17188/1729301

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                    The Materials Project. Materials Data on Ca2YBeO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729301.

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                    The Materials Project. Materials Data on Ca2YBeO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729301

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                    The Materials Project. 2020.  
"Materials Data on Ca2YBeO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729301.  https://www.osti.gov/servlets/purl/1729301. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1729301,

  title        = {Materials Data on Ca2YBeO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2BeYO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.81 Å. Be is bonded in a tetrahedral geometry to four O atoms. There are a spread of Be–O bond distances ranging from 1.61–1.65 Å. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.29–2.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Ca, one Be, and one Y atom. In the second O site, O is bonded in a 1-coordinate geometry to four equivalent Ca, one Be, and one Y atom. In the third O site, O is bonded to four equivalent Ca and two equivalent Y atoms to form distorted corner-sharing OCa4Y2 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Ca, one Be, and two equivalent Y atoms.},

  doi          = {10.17188/1729301},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1729301

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