Materials Data on Tm2NiRuO6 by Materials Project

Abstract

Tm2RuNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.78 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ru–O bond distances ranging from 2.01–2.04 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. All Ni–O bond lengths are 2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+, one Ru4+, and one Ni2+ atom to form distorted corner-sharing OTm2NiRu trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tm3+, one Ru4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+, one Ru4+, and one Ni2+ atom.