Materials Data on Ca3Y2(SiO4)3 by Materials Project

doi:10.17188/1738468

Title: Materials Data on Ca3Y2(SiO4)3 by Materials Project

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Abstract

Ca3Y2Si3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.60 Å) Ca–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Y–O bond lengths are 2.25 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Si–O bond lengths are 1.67 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Y3+, and one Si4+ atom.

Publication Date:: 2020-04-29

Other Number(s):: mp-1214208

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ca-O-Si-Y; Ca3Y2(SiO4)3; crystal structure

OSTI Identifier:: 1738468

DOI:: https://doi.org/10.17188/1738468

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                    Materials Data on Ca3Y2(SiO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738468.

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                    Materials Data on Ca3Y2(SiO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738468

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                    2020.  
"Materials Data on Ca3Y2(SiO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738468.  https://www.osti.gov/servlets/purl/1738468. Pub date:Wed Apr 29 04:00:00 UTC 2020

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@article{osti_1738468,

  title        = {Materials Data on Ca3Y2(SiO4)3 by Materials Project},

  
  abstractNote = {Ca3Y2Si3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.60 Å) Ca–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Y–O bond lengths are 2.25 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Si–O bond lengths are 1.67 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Y3+, and one Si4+ atom.},

  doi          = {10.17188/1738468},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1738468

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