Materials Data on Ca2YbRuO6 by Materials Project
Ca2YbRuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.93 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Yb–O bond distances ranging from 2.25–2.30 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Ru–O bond distances ranging from 1.94–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Yb3+, and one Ru5+ atom to form distorted corner-sharing OCa2YbRu tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Yb3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Yb3+, and one Ru5+ atom.