Materials Data on Er2NiRuO6 by Materials Project

Abstract

Er2RuNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.79 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 38–42°. There are four shorter (2.02 Å) and two longer (2.04 Å) Ru–O bond lengths. 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 38–42°. 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 Er3+, one Ru4+, and one Ni2+ atom to form distorted corner-sharing OEr2NiRu trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Er3+, one Ru4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Er3+, one Ru4+, and one Ni2+ atom.