Materials Data on SrSmAlO4 by Materials Project

Abstract

SrSmAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.67 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.67 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Al–O bond distances ranging from 1.88–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Sm3+, and one Al3+ atom to form distorted OSrSm4Al octahedra that share corners with seventeen OSr2Sm2Al2 octahedra, edges with eight OSrSm4Al octahedra, and faces with four equivalent OSr2Sm2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Sm3+, and one Al3+ atom to form distorted OSr4SmAl octahedra that share corners with seventeen OSr2Sm2Al2 octahedra, edges with eight OSrSm4Al octahedra, and faces with four equivalent OSr2Sm2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Al3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Sm2Al2 octahedra. The corner-sharing octahedra tilt angles range from 7–55°.