Materials Data on Sr2ErMoO6 by Materials Project

Abstract

Sr2ErMoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.90 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Er–O bond distances ranging from 2.21–2.27 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are two shorter (1.96 Å) and four longer (2.04 Å) Mo–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Er3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Er3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Er3+, and one Mo5+ atom.