Materials Data on CaY2O4 by Materials Project

doi:10.17188/1290525

Title: Materials Data on CaY2O4 by Materials Project

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Abstract

CaY2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–3.01 Å. Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are a spread of Y–O bond distances ranging from 2.22–2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Ca2+ and four equivalent Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Y3+ atoms to form distorted OCa2Y3 trigonal bipyramids that share corners with five equivalent OCa2Y2 tetrahedra, corners with two equivalent OCa2Y3 trigonal bipyramids, an edgeedge with one OCa2Y2 tetrahedra, and edges with five equivalent OCa2Y3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra, corners with ten equivalent OCa2Y3 trigonal bipyramids, and edges with two equivalent OCa2Y3 trigonal bipyramids.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-756468

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; CaY2O4; Ca-O-Y

OSTI Identifier:: 1290525

DOI:: https://doi.org/10.17188/1290525

Citation Formats


                    The Materials Project. Materials Data on CaY2O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290525.

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                    The Materials Project. Materials Data on CaY2O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290525

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                    The Materials Project. 2020.  
"Materials Data on CaY2O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290525.  https://www.osti.gov/servlets/purl/1290525. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1290525,

  title        = {Materials Data on CaY2O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaY2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–3.01 Å. Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are a spread of Y–O bond distances ranging from 2.22–2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Ca2+ and four equivalent Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Y3+ atoms to form distorted OCa2Y3 trigonal bipyramids that share corners with five equivalent OCa2Y2 tetrahedra, corners with two equivalent OCa2Y3 trigonal bipyramids, an edgeedge with one OCa2Y2 tetrahedra, and edges with five equivalent OCa2Y3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra, corners with ten equivalent OCa2Y3 trigonal bipyramids, and edges with two equivalent OCa2Y3 trigonal bipyramids.},

  doi          = {10.17188/1290525},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290525

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