Materials Data on GaP2C3N2O8F by Materials Project

Abstract

C3N2GaP2O8F crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four malononitrile molecules and two GaP2O8F ribbons oriented in the (0, 0, 1) direction. In each GaP2O8F ribbon, Ga3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form GaO4F2 octahedra that share corners with two equivalent GaO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. All Ga–O bond lengths are 1.98 Å. Both Ga–F bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4F2 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one F1- atom. The O–F bond length is 2.71 Å. F1- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and one O2- atom.