Materials Data on AlB2P2H7O13 by Materials Project

doi:10.17188/1698670

Title: Materials Data on AlB2P2H7O13 by Materials Project

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Abstract

AlB2P2H5O12H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one AlB2P2H5O12 framework. In the AlB2P2H5O12 framework, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.84–2.15 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of B–O bond distances ranging from 1.29–1.63 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.51–1.67 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2-more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1200535

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; AlB2P2H7O13; Al-B-H-O-P

OSTI Identifier:: 1698670

DOI:: https://doi.org/10.17188/1698670

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                    The Materials Project. Materials Data on AlB2P2H7O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1698670.

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                    The Materials Project. Materials Data on AlB2P2H7O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1698670

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                    The Materials Project. 2020.  
"Materials Data on AlB2P2H7O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1698670.  https://www.osti.gov/servlets/purl/1698670. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1698670,

  title        = {Materials Data on AlB2P2H7O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AlB2P2H5O12H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one AlB2P2H5O12 framework. In the AlB2P2H5O12 framework, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.84–2.15 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of B–O bond distances ranging from 1.29–1.63 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.51–1.67 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom.},

  doi          = {10.17188/1698670},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1698670

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