Materials Data on AlP(H2O3)2 by Materials Project

doi:10.17188/1199880

Title: Materials Data on AlP(H2O3)2 by Materials Project

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Abstract

AlPO4(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and onemore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-24045

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; AlP(H2O3)2; Al-H-O-P

OSTI Identifier:: 1199880

DOI:: https://doi.org/10.17188/1199880

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                    The Materials Project. Materials Data on AlP(H2O3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199880.

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                    The Materials Project. Materials Data on AlP(H2O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199880

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                    The Materials Project. 2020.  
"Materials Data on AlP(H2O3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199880.  https://www.osti.gov/servlets/purl/1199880. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1199880,

  title        = {Materials Data on AlP(H2O3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AlPO4(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one P5+, and one H1+ atom.},

  doi          = {10.17188/1199880},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199880

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Materials Data on AlP(H2O3)2 by Materials Project

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