Materials Data on CaY2(GeO3)4 by Materials Project

doi:10.17188/1738264

Title: Materials Data on CaY2(GeO3)4 by Materials Project

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Abstract

CaY2Ge4O12 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.30 Å) and two longer (2.56 Å) Ca–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.22 Å) and two longer (2.48 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.43 Å) Y–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent YO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Ge–O bond distances ranging from 1.73–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ge4+ atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1227308

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; CaY2(GeO3)4; Ca-Ge-O-Y

OSTI Identifier:: 1738264

DOI:: https://doi.org/10.17188/1738264

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                    The Materials Project. Materials Data on CaY2(GeO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738264.

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                    The Materials Project. Materials Data on CaY2(GeO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738264

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                    The Materials Project. 2020.  
"Materials Data on CaY2(GeO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738264.  https://www.osti.gov/servlets/purl/1738264. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1738264,

  title        = {Materials Data on CaY2(GeO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaY2Ge4O12 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.30 Å) and two longer (2.56 Å) Ca–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.22 Å) and two longer (2.48 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.43 Å) Y–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent YO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Ge–O bond distances ranging from 1.73–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Y3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom.},

  doi          = {10.17188/1738264},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1738264

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