Materials Data on Ti3PO7 by Materials Project

doi:10.17188/1312136

Title: Materials Data on Ti3PO7 by Materials Project

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Abstract

Ti3PO7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with four equivalent TiO5 trigonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent TiO5 trigonal bipyramids. There is three shorter (1.53 Å) and one longer (1.61 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-867750

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; Ti3PO7; O-P-Ti

OSTI Identifier:: 1312136

DOI:: https://doi.org/10.17188/1312136

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                    The Materials Project. Materials Data on Ti3PO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1312136.

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                    The Materials Project. Materials Data on Ti3PO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1312136

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                    The Materials Project. 2020.  
"Materials Data on Ti3PO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1312136.  https://www.osti.gov/servlets/purl/1312136. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1312136,

  title        = {Materials Data on Ti3PO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti3PO7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with four equivalent TiO5 trigonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent TiO5 trigonal bipyramids. There is three shorter (1.53 Å) and one longer (1.61 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one P5+ atom.},

  doi          = {10.17188/1312136},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1312136

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