Materials Data on GaH6N2F3 by Materials Project

Abstract

GaN2H6F3 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two GaN2H6F3 ribbons oriented in the (0, 1, 0) direction. Ga3+ is bonded to two equivalent N3- and four F1- atoms to form corner-sharing GaN2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ga–N bond lengths are 2.02 Å. There is two shorter (1.93 Å) and two longer (2.02 Å) Ga–F bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ga3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms.