Materials Data on Zn2PHO5 by Materials Project

doi:10.17188/1199858

Title: Materials Data on Zn2PHO5 by Materials Project

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Abstract

Zn2(OH)PO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with four equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.32 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent ZnO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Zn–O bond distances ranging from 2.02–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites.more »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-24004

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; Zn2PHO5; H-O-P-Zn

OSTI Identifier:: 1199858

DOI:: https://doi.org/10.17188/1199858

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                    The Materials Project. Materials Data on Zn2PHO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199858.

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                    The Materials Project. Materials Data on Zn2PHO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199858

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                    The Materials Project. 2020.  
"Materials Data on Zn2PHO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199858.  https://www.osti.gov/servlets/purl/1199858. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1199858,

  title        = {Materials Data on Zn2PHO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn2(OH)PO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with four equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.32 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent ZnO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Zn–O bond distances ranging from 2.02–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom.},

  doi          = {10.17188/1199858},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199858

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