Materials Data on SrCeAlO4 by Materials Project

Abstract

SrCeAlO4 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 2.45–2.68 Å. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–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 6°. There are a spread of Al–O bond distances ranging from 1.88–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ce3+, and two equivalent Al3+ atoms to form distorted OSr2Ce2Al2 octahedra that share corners with fourteen OSrCe4Al octahedra, edges with two equivalent OSr2Ce2Al2 octahedra, and faces with eight OSrCe4Al octahedra. The corner-sharing octahedra tilt angles range from 6–55°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Ce3+, and one Al3+ atom to form distorted OSrCe4Al octahedra that share corners with seventeen OSrCe4Al octahedra, edges with eight OSrCe4Al octahedra, and faces with four equivalent OSr2Ce2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ce3+, and one Al3+ atom to form distorted OSr4CeAl octahedra that share corners with seventeen OSrCe4Al octahedra, edges with eight OSrCe4Al octahedra, and faces with four equivalent OSr2Ce2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.