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 planar geometry to three Zn atoms.