Materials Data on Ca3Ga2(GeO4)3 by Materials Project

doi:10.17188/1350882

Title: Materials Data on Ca3Ga2(GeO4)3 by Materials Project

Abstract

Ca3Ga2Ge3O12 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 (2.40 Å) and four longer (2.52 Å) Ca–O bond lengths. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ga–O bond lengths are 2.02 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ga3+, and one Ge4+ atom.

Publication Date:: 2020-04-29

Other Number(s):: mp-1019565

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ca3Ga2(GeO4)3; Ca-Ga-Ge-O

OSTI Identifier:: 1350882

DOI:: 10.17188/1350882

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                    The Materials Project. Materials Data on Ca3Ga2(GeO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1350882.

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                    The Materials Project. Materials Data on Ca3Ga2(GeO4)3 by Materials Project.  United States.  doi:10.17188/1350882.

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                    The Materials Project. 2020.  
"Materials Data on Ca3Ga2(GeO4)3 by Materials Project".  United States.  doi:10.17188/1350882.  https://www.osti.gov/servlets/purl/1350882. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1350882,

  title        = {Materials Data on Ca3Ga2(GeO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Ga2Ge3O12 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 (2.40 Å) and four longer (2.52 Å) Ca–O bond lengths. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ga–O bond lengths are 2.02 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ga3+, and one Ge4+ atom.},

  doi          = {10.17188/1350882},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)