Materials Data on Zr(PO5)2 by Materials Project

doi:10.17188/1677293

Title: Materials Data on Zr(PO5)2 by Materials Project

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Abstract

Zr(PO4)2O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two oxygen molecules and one Zr(PO4)2 sheet oriented in the (0, 0, 1) direction. In the Zr(PO4)2 sheet, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.13 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 four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–34°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–33°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear 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.more »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1178611

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; Zr(PO5)2; O-P-Zr

OSTI Identifier:: 1677293

DOI:: https://doi.org/10.17188/1677293

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                    The Materials Project. Materials Data on Zr(PO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677293.

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                    The Materials Project. Materials Data on Zr(PO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677293

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                    The Materials Project. 2020.  
"Materials Data on Zr(PO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677293.  https://www.osti.gov/servlets/purl/1677293. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1677293,

  title        = {Materials Data on Zr(PO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr(PO4)2O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two oxygen molecules and one Zr(PO4)2 sheet oriented in the (0, 0, 1) direction. In the Zr(PO4)2 sheet, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.13 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 four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–34°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–33°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear 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. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a linear geometry to one Zr and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom.},

  doi          = {10.17188/1677293},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1677293

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