Materials Data on Sm2CoNiO6 by Materials Project

Abstract

Sm2CoNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.71 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Co–O bond distances ranging from 1.90–2.02 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Ni–O bond distances ranging from 1.99–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+, one Co4+, and one Ni2+ atom to form distorted corner-sharing OSm2CoNi tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Co4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Co4+, and one Ni2+ atom.