Materials Data on AlP2CN3O10 by Materials Project

Abstract

CN3Al(PO5)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four guanidine molecules and two Al(PO5)2 sheets oriented in the (0, 0, 1) direction. In each Al(PO5)2 sheet, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.84–1.92 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–35°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.