Materials Data on ZrP2O7 by Materials Project

doi:10.17188/1208577

Title: Materials Data on ZrP2O7 by Materials Project

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Abstract

ZrP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Zr–O bond lengths are 2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There is three shorter (1.52 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-5024

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; ZrP2O7; O-P-Zr

OSTI Identifier:: 1208577

DOI:: https://doi.org/10.17188/1208577

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                    The Materials Project. Materials Data on ZrP2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208577.

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                    The Materials Project. Materials Data on ZrP2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208577

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                    The Materials Project. 2020.  
"Materials Data on ZrP2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208577.  https://www.osti.gov/servlets/purl/1208577. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1208577,

  title        = {Materials Data on ZrP2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Zr–O bond lengths are 2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There is three shorter (1.52 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.},

  doi          = {10.17188/1208577},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1208577

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