Materials Data on NaAl3(PO7)2 by Materials Project

doi:10.17188/1691136

Title: Materials Data on NaAl3(PO7)2 by Materials Project

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Abstract

NaAl3(PO7)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.66 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Al–O bond distances ranging from 1.86–1.91 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Al–O bond distances ranging from 1.85–1.90 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degreesmore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-1200599

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; Al-Na-O-P; NaAl3(PO7)2; crystal structure

OSTI Identifier:: 1691136

DOI:: https://doi.org/10.17188/1691136

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                    Materials Data on NaAl3(PO7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1691136.

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                    Materials Data on NaAl3(PO7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1691136

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                    2020.  
"Materials Data on NaAl3(PO7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1691136.  https://www.osti.gov/servlets/purl/1691136. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1691136,

  title        = {Materials Data on NaAl3(PO7)2 by Materials Project},

  
  abstractNote = {NaAl3(PO7)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.66 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Al–O bond distances ranging from 1.86–1.91 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Al–O bond distances ranging from 1.85–1.90 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one Al atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Al atoms.},

  doi          = {10.17188/1691136},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1691136

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