Materials Data on GaH5(NF)2 by Materials Project

Abstract

GaH5(NF)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two GaH5(NF)2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to two equivalent N3- and four equivalent F1- atoms to form corner-sharing GaN2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Ga–N bond lengths are 1.85 Å. All Ga–F bond lengths are 2.19 Å. In the second Ga3+ site, Ga3+ is bonded to two equivalent N3- and four equivalent F1- atoms to form corner-sharing GaN2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Ga–N bond lengths are 2.01 Å. All Ga–F bond lengths are 1.99 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ga3+ and two H1+ atoms. Both N–H bond lengths are 1.01 Å. In the second N3- site, 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 four 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. F1- is bonded in a distorted bent 150 degrees geometry to two Ga3+ atoms.