Materials Data on Zr2P2O9 by Materials Project

doi:10.17188/1201318

Title: Materials Data on Zr2P2O9 by Materials Project

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Abstract

Zr2O(PO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, edges with two equivalent ZrO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.97–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO7 pentagonal bipyramids and an edgeedge with one ZrO7 pentagonal bipyramid. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are four 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 Zr4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-27132

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; Zr2P2O9; O-P-Zr

OSTI Identifier:: 1201318

DOI:: https://doi.org/10.17188/1201318

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                    The Materials Project. Materials Data on Zr2P2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201318.

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                    The Materials Project. Materials Data on Zr2P2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201318

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                    The Materials Project. 2020.  
"Materials Data on Zr2P2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201318.  https://www.osti.gov/servlets/purl/1201318. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1201318,

  title        = {Materials Data on Zr2P2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2O(PO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, edges with two equivalent ZrO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.97–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO7 pentagonal bipyramids and an edgeedge with one ZrO7 pentagonal bipyramid. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are four 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 Zr4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and one P5+ atom.},

  doi          = {10.17188/1201318},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1201318

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