Materials Data on Sr2MnMoO6 by Materials Project

Abstract

Sr2MnMoO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.59 Å) and four longer (2.85 Å) Sr–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There is four shorter (1.95 Å) and two longer (1.96 Å) Mo–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are two shorter (2.15 Å) and four longer (2.17 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mo6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Mn2+ atom.