Materials Data on Na3Al2(PO4)3 by Materials Project

doi:10.17188/1350668

Title: Materials Data on Na3Al2(PO4)3 by Materials Project

Abstract

Na3Al2(PO4)3 is Esseneite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.50 Å) Na–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Al–O bond lengths are 1.94 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.56 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one P5+ atom.

Publication Date:: 2020-06-01

Other Number(s):: mp-1020161

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; Na3Al2(PO4)3; Al-Na-O-P

OSTI Identifier:: 1350668

DOI:: 10.17188/1350668

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                    The Materials Project. Materials Data on Na3Al2(PO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1350668.

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                    The Materials Project. Materials Data on Na3Al2(PO4)3 by Materials Project.  United States.  doi:10.17188/1350668.

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                    The Materials Project. 2020.  
"Materials Data on Na3Al2(PO4)3 by Materials Project".  United States.  doi:10.17188/1350668.  https://www.osti.gov/servlets/purl/1350668. Pub date:Mon Jun 01 00:00:00 EDT 2020

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@article{osti_1350668,

  title        = {Materials Data on Na3Al2(PO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3Al2(PO4)3 is Esseneite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.50 Å) Na–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Al–O bond lengths are 1.94 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.56 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one P5+ atom.},

  doi          = {10.17188/1350668},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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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)