Materials Data on Zr6P2O by Materials Project

doi:10.17188/1695793

Title: Materials Data on Zr6P2O by Materials Project

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Abstract

Zr6P2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to three equivalent P and two equivalent O atoms. There are two shorter (2.69 Å) and one longer (2.87 Å) Zr–P bond lengths. Both Zr–O bond lengths are 2.35 Å. In the second Zr site, Zr is bonded in a distorted trigonal non-coplanar geometry to three equivalent P atoms. There are two shorter (2.67 Å) and one longer (2.83 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent P and one O atom. Both Zr–P bond lengths are 2.72 Å. The Zr–O bond length is 2.27 Å. P is bonded in a 8-coordinate geometry to eight Zr atoms. O is bonded to six Zr atoms to form edge-sharing OZr6 octahedra.

Authors:: The Materials Project

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

Other Number(s):: mp-1215342

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; Zr6P2O; O-P-Zr

OSTI Identifier:: 1695793

DOI:: https://doi.org/10.17188/1695793

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                    The Materials Project. Materials Data on Zr6P2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695793.

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                    The Materials Project. Materials Data on Zr6P2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1695793

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                    The Materials Project. 2020.  
"Materials Data on Zr6P2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1695793.  https://www.osti.gov/servlets/purl/1695793. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1695793,

  title        = {Materials Data on Zr6P2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr6P2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to three equivalent P and two equivalent O atoms. There are two shorter (2.69 Å) and one longer (2.87 Å) Zr–P bond lengths. Both Zr–O bond lengths are 2.35 Å. In the second Zr site, Zr is bonded in a distorted trigonal non-coplanar geometry to three equivalent P atoms. There are two shorter (2.67 Å) and one longer (2.83 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent P and one O atom. Both Zr–P bond lengths are 2.72 Å. The Zr–O bond length is 2.27 Å. P is bonded in a 8-coordinate geometry to eight Zr atoms. O is bonded to six Zr atoms to form edge-sharing OZr6 octahedra.},

  doi          = {10.17188/1695793},

  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/10.17188/1695793

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