Materials Data on Ce2AlNO3 by Materials Project

Abstract

Ce2AlO3N is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Ce–N bond lengths are 2.66 Å. There are one shorter (2.34 Å) and four longer (2.65 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Ce–N bond length is 2.29 Å. There are four shorter (2.58 Å) and four longer (2.66 Å) Ce–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 7°. The Al–N bond length is 2.03 Å. There is four shorter (1.88 Å) and one longer (2.11 Å) Al–O bond length. N3- is bonded to five Ce3+ and one Al3+ atom to form distorted NCe5Al octahedra that share a cornercorner with one OCe5Al octahedra, corners with four equivalent NCe5Al octahedra, edges with four equivalent NCe5Al octahedra, and edges with four equivalent OCe5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ce3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to five Ce3+ and one Al3+ atom to form distorted OCe5Al octahedra that share a cornercorner with one NCe5Al octahedra, corners with four equivalent OCe5Al octahedra, edges with four equivalent NCe5Al octahedra, and edges with four equivalent OCe5Al octahedra. The corner-sharing octahedra tilt angles range from 0–9°.