Materials Data on Nd2AlNO3 by Materials Project

Abstract

Nd2AlO3N is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Nd–N bond length is 2.37 Å. There are four shorter (2.55 Å) and four longer (2.66 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Nd–N bond lengths are 2.66 Å. There are one shorter (2.39 Å) and four longer (2.66 Å) Nd–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 10°. The Al–N bond length is 2.02 Å. There are four shorter (1.87 Å) and one longer (2.17 Å) Al–O bond lengths. N3- is bonded to five Nd3+ and one Al3+ atom to form distorted NNd5Al octahedra that share a cornercorner with one ONd5Al octahedra, corners with four equivalent NNd5Al octahedra, edges with four equivalent NNd5Al octahedra, and edges with four equivalent ONd5Al 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 to five Nd3+ and one Al3+ atom to form distorted ONd5Al octahedra that share a cornercorner with one NNd5Al octahedra, corners with four equivalent ONd5Al octahedra, edges with four equivalent NNd5Al octahedra, and edges with four equivalent ONd5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Nd3+ and two equivalent Al3+ atoms.