Materials Data on GaPNO5 by Materials Project

Abstract

GaPO4NO crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two nitroxyl molecules and one GaPO4 sheet oriented in the (0, 0, 1) direction. In the GaPO4 sheet, Ga2+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent PO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with two equivalent PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.55 Å) and one longer (1.65 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga2+ and one P5+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Ga2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ga2+ and one P5+ atom.