Materials Data on BaAl2(SiO4)2 (SG:147) by Materials Project

doi:10.17188/1350669

Title: Materials Data on BaAl2(SiO4)2 (SG:147) by Materials Project

Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Publication Date:: 2017-04-10

Other Number(s):: mp-1019536

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; Al2 Ba1 O8 Si2; Al-Ba-O-Si; ; electronic bandstructure

OSTI Identifier:: 1350669

DOI:: 10.17188/1350669

Citation Formats


                    The Materials Project. Materials Data on BaAl2(SiO4)2 (SG:147) by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1350669.

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                    The Materials Project. Materials Data on BaAl2(SiO4)2 (SG:147) by Materials Project.  United States.  doi:10.17188/1350669.

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                    The Materials Project. 2017.  
"Materials Data on BaAl2(SiO4)2 (SG:147) by Materials Project".  United States.  doi:10.17188/1350669.  https://www.osti.gov/servlets/purl/1350669. Pub date:Mon Apr 10 00:00:00 EDT 2017

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@article{osti_1350669,

  title        = {Materials Data on BaAl2(SiO4)2 (SG:147) by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1350669},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {4}

}

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DOI: 10.17188/1350669

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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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Materials Data on BaAl2(SiO4)2 by Materials Project

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BaAl2Si2O8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent AlO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. All Ba–O bond lengths are 2.85 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There is one shorter (1.72 Å) and three longer (1.78 Å) Al–O bond length. Si4+ is bonded to four O2- atomsmore »« less
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BaAl2Si2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.24 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. Theremore »« less
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BaAl2Si2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.90 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. Theremore »« less
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BaAl2Si2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent AlO4 tetrahedra, and edges with six equivalent SiO4 tetrahedra. All Ba–O bond lengths are 3.16 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with three equivalent BaO12 cuboctahedra. There is one shorter (1.72 Å) and three longer (1.77 Å) Al–O bond length. Si4+ is bonded to four O2- atoms tomore »« less
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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)