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Title: Materials Data on Zn2O3F by Materials Project

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

Authors:
Publication Date:
Other Number(s):
mp-1215647
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; Zn2O3F; F-O-Zn
OSTI Identifier:
1738462
DOI:
https://doi.org/10.17188/1738462

Citation Formats

The Materials Project. Materials Data on Zn2O3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738462.
The Materials Project. Materials Data on Zn2O3F by Materials Project. United States. doi:https://doi.org/10.17188/1738462
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1738462,
title = {Materials Data on Zn2O3F by Materials Project},
author = {The 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}
}