Materials Data on Yb2MgTiO6 by Materials Project

MgYb2TiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Mg–O bond distances ranging from 2.04–2.08 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.80 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Ti–O bond distances ranging from 1.94–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Yb3+, and one Ti4+ atom to form distorted corner-sharing OYb2MgTi tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Yb3+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Yb3+, and one Ti4+ atom.