Materials Data on Zr2(PO4)3 by Materials Project

doi:10.17188/1302627

Title: Materials Data on Zr2(PO4)3 by Materials Project

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Abstract

Zr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-774561

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; Zr2(PO4)3; O-P-Zr

OSTI Identifier:: 1302627

DOI:: https://doi.org/10.17188/1302627

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                    The Materials Project. Materials Data on Zr2(PO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1302627.

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                    The Materials Project. Materials Data on Zr2(PO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1302627

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                    The Materials Project. 2020.  
"Materials Data on Zr2(PO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1302627.  https://www.osti.gov/servlets/purl/1302627. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1302627,

  title        = {Materials Data on Zr2(PO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.},

  doi          = {10.17188/1302627},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1302627

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