Materials Data on GaN2OF5 by Materials Project

Abstract

GaN2OF5 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two GaN2OF5 sheets oriented in the (0, 1, 0) direction. Ga3+ is bonded in a distorted trigonal bipyramidal geometry to one O2- and four F1- atoms. The Ga–O bond length is 1.88 Å. There is two shorter (1.86 Å) and two longer (1.97 Å) Ga–F bond length. N2+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.69 Å) and one longer (1.92 Å) N–F bond length. O2- is bonded in a T-shaped geometry to one Ga3+ and two equivalent F1- atoms. Both O–F bond lengths are 1.81 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent N2+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Ga3+ and one N2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one O2- atom.