Materials Data on Sm2AlNO3 by Materials Project

Abstract

Sm2AlO3N is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Sm–N bond lengths are 2.63 Å. There are one shorter (2.32 Å) and four longer (2.65 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Sm–N bond length is 2.33 Å. There are four shorter (2.52 Å) and four longer (2.63 Å) Sm–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 11°. The Al–N bond length is 2.01 Å. There are four shorter (1.86 Å) and one longer (2.17 Å) Al–O bond lengths. N3- is bonded to five Sm3+ and one Al3+ atom to form distorted NSm5Al octahedra that share a cornercorner with one OSm5Al octahedra, corners with four equivalent NSm5Al octahedra, edges with four equivalent NSm5Al octahedra, and edges with four equivalent OSm5Al 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 2-coordinate geometry to four Sm3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to five Sm3+ and one Al3+ atom to form distorted OSm5Al octahedra that share a cornercorner with one NSm5Al octahedra, corners with four equivalent OSm5Al octahedra, edges with four equivalent NSm5Al octahedra, and edges with four equivalent OSm5Al octahedra. The corner-sharing octahedra tilt angles range from 0–13°.