Materials Data on TiP2O9 by Materials Project

doi:10.17188/1740090

Title: Materials Data on TiP2O9 by Materials Project

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Abstract

TiP2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two TiP2O9 sheets oriented in the (0, 0, 1) direction. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent PO4 tetrahedra and corners with three equivalent PO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 trigonal pyramids that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are a spread of P–O bond distances ranging from 1.50–1.94 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a distorted bent 150more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1198831

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; TiP2O9; O-P-Ti

OSTI Identifier:: 1740090

DOI:: https://doi.org/10.17188/1740090

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                    The Materials Project. Materials Data on TiP2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740090.

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                    The Materials Project. Materials Data on TiP2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740090

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                    The Materials Project. 2020.  
"Materials Data on TiP2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740090.  https://www.osti.gov/servlets/purl/1740090. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1740090,

  title        = {Materials Data on TiP2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiP2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two TiP2O9 sheets oriented in the (0, 0, 1) direction. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent PO4 tetrahedra and corners with three equivalent PO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 trigonal pyramids that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are a spread of P–O bond distances ranging from 1.50–1.94 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom.},

  doi          = {10.17188/1740090},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740090

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