Materials Data on GaPNO5 by Materials Project

Abstract

GaPNO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ga2+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. N3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.35 Å) and one longer (1.47 Å) N–O bond length. There are four 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 a distorted bent 120 degrees geometry to one Ga2+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one P5+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ga2+ and one N3+ atom.