Materials Data on Sc2MnNiO6 by Materials Project

Abstract

Sc2MnNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.79 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Ni–O bond distances ranging from 2.02–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+, one Mn2+, and one Ni4+ atom to form distorted corner-sharing OSc2MnNi trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sc3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sc3+, one Mn2+, and one Ni4+ atom.