Materials Data on Zn2O3F by Materials Project

doi:10.17188/1738462

Title: Materials Data on Zn2O3F by Materials Project

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Abstract

Zn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O and two equivalent F atoms to form ZnO4F2 octahedra that share corners with four equivalent ZnO5F octahedra and edges with four ZnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zn–O bond distances ranging from 1.94–2.05 Å. Both Zn–F bond lengths are 2.11 Å. In the second Zn site, Zn is bonded to five O and one F atom to form a mixture of corner and edge-sharing ZnO5F octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zn–O bond distances ranging from 1.99–2.08 Å. The Zn–F bond length is 2.07 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the third O site, O is bonded in a trigonal planar geometry to three Zn atoms. F is bonded in a distorted trigonal planarmore » geometry to three Zn atoms.« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1215647

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; F-O-Zn; Zn2O3F; crystal structure

OSTI Identifier:: 1738462

DOI:: https://doi.org/10.17188/1738462

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                    Materials Data on Zn2O3F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738462.

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                    Materials Data on Zn2O3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1738462

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                    2020.  
"Materials Data on Zn2O3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1738462.  https://www.osti.gov/servlets/purl/1738462. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1738462,

  title        = {Materials Data on Zn2O3F by Materials Project},

  
  abstractNote = {Zn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O and two equivalent F atoms to form ZnO4F2 octahedra that share corners with four equivalent ZnO5F octahedra and edges with four ZnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zn–O bond distances ranging from 1.94–2.05 Å. Both Zn–F bond lengths are 2.11 Å. In the second Zn site, Zn is bonded to five O and one F atom to form a mixture of corner and edge-sharing ZnO5F octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zn–O bond distances ranging from 1.99–2.08 Å. The Zn–F bond length is 2.07 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the third O site, O is bonded in a trigonal planar geometry to three Zn atoms. F is bonded in a distorted trigonal planar geometry to three Zn atoms.},

  doi          = {10.17188/1738462},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1738462

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