Materials Data on GaTeO3F by Materials Project

Abstract

GaTeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ga3+ is bonded to four O2- and two equivalent F1- atoms to form edge-sharing GaO4F2 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.01 Å. There are one shorter (1.98 Å) and one longer (2.07 Å) Ga–F bond lengths. Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Te4+ atom. F1- is bonded in a distorted water-like geometry to two equivalent Ga3+ atoms.