Materials Data on CeSmO2 by Materials Project

Abstract

SmCeO2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six O atoms to form SmO6 octahedra that share corners with two equivalent CeO6 octahedra, corners with four equivalent SmO6 octahedra, edges with four equivalent SmO6 octahedra, and edges with eight CeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sm–O bond distances ranging from 2.46–2.50 Å. In the second Sm site, Sm is bonded to six O atoms to form SmO6 octahedra that share corners with two equivalent CeO6 octahedra, corners with four equivalent SmO6 octahedra, edges with four equivalent SmO6 octahedra, and edges with eight CeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sm–O bond distances ranging from 2.48–2.50 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six O atoms to form CeO6 octahedra that share corners with two equivalent SmO6 octahedra, corners with four equivalent CeO6 octahedra, edges with four equivalent CeO6 octahedra, and edges with eight SmO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ce–O bond distances ranging from 2.47–2.51 Å. In the second Ce site, Ce is bonded to six O atoms to form CeO6 octahedra that share corners with two equivalent SmO6 octahedra, corners with four equivalent CeO6 octahedra, edges with four equivalent CeO6 octahedra, and edges with eight SmO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ce–O bond distances ranging from 2.48–2.52 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Sm and three Ce atoms to form a mixture of corner and edge-sharing OCe3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to three Sm and three Ce atoms to form a mixture of corner and edge-sharing OCe3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O site, O is bonded to three Sm and three Ce atoms to form a mixture of corner and edge-sharing OCe3Sm3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O site, O is bonded to three Sm and three Ce atoms to form a mixture of corner and edge-sharing OCe3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.