Materials Data on AlP2O11 by Materials Project

doi:10.17188/1676570

Title: Materials Data on AlP2O11 by Materials Project

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Abstract

Al2(PO6)3PO4 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three phosphoric acid molecules and three Al2(PO6)3 clusters. In each Al2(PO6)3 cluster, 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 three equivalent PO4 tetrahedra. There is three shorter (1.82 Å) and three longer (1.94 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent PO4 tetrahedra. There is three shorter (1.86 Å) and three longer (1.93 Å) Al–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a single-bond geometry to one Al atom. In the third O site, O is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1193181

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; AlP2O11; Al-O-P

OSTI Identifier:: 1676570

DOI:: https://doi.org/10.17188/1676570

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                    The Materials Project. Materials Data on AlP2O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676570.

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                    The Materials Project. Materials Data on AlP2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676570

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                    The Materials Project. 2020.  
"Materials Data on AlP2O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676570.  https://www.osti.gov/servlets/purl/1676570. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1676570,

  title        = {Materials Data on AlP2O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al2(PO6)3PO4 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three phosphoric acid molecules and three Al2(PO6)3 clusters. In each Al2(PO6)3 cluster, 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 three equivalent PO4 tetrahedra. There is three shorter (1.82 Å) and three longer (1.94 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent PO4 tetrahedra. There is three shorter (1.86 Å) and three longer (1.93 Å) Al–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a single-bond geometry to one Al atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom.},

  doi          = {10.17188/1676570},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676570

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