Materials Data on AlCNO5 by Materials Project

Abstract

AlCNO5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two AlCNO5 sheets oriented in the (0, 1, 0) direction. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is two shorter (1.74 Å) and four longer (2.13 Å) Al–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.22 Å) and two longer (1.34 Å) C–O bond length. N3+ is bonded in a water-like geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.31 Å. 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 distorted bent 150 degrees geometry to one Al3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al3+ and one N3+ atom.