Materials Data on Ca2TmRuO6 by Materials Project

Abstract

Ca2TmRuO6 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 2.35–2.90 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are two shorter (2.19 Å) and four longer (2.21 Å) Tm–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Tm3+, and one Ru5+ atom to form distorted corner-sharing OCa2TmRu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Tm3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Tm3+, and one Ru5+ atom.