Materials Data on Ti4P6PbO24 by Materials Project

doi:10.17188/1267800

Title: Materials Data on Ti4P6PbO24 by Materials Project

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Abstract

Ti4PbP6O24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.04 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.01 Å) Ti–O bond length. Pb2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.61 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-554218

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; Ti4P6PbO24; O-P-Pb-Ti

OSTI Identifier:: 1267800

DOI:: https://doi.org/10.17188/1267800

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                    The Materials Project. Materials Data on Ti4P6PbO24 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267800.

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                    The Materials Project. Materials Data on Ti4P6PbO24 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267800

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                    The Materials Project. 2020.  
"Materials Data on Ti4P6PbO24 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267800.  https://www.osti.gov/servlets/purl/1267800. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1267800,

  title        = {Materials Data on Ti4P6PbO24 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti4PbP6O24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.04 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.01 Å) Ti–O bond length. Pb2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.61 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.},

  doi          = {10.17188/1267800},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1267800

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