Materials Data on AlCNO5 by Materials Project

Abstract

(AlCO5)2N2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four ammonia molecules and two AlCO5 ribbons oriented in the (0, 0, 1) direction. In each AlCO5 ribbon, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is four shorter (1.87 Å) and two longer (1.96 Å) Al–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Al3+ atoms.