Materials Data on Sr2MnMoO6 by Materials Project

Abstract

Sr2MnMoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.62 Å) and four longer (2.78 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.96 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four equivalent O2- atoms. All Sr–O bond lengths are 2.51 Å. 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 13–23°. All Mo–O bond lengths are 1.95 Å. 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 13–23°. There are two shorter (2.16 Å) and four longer (2.17 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mo6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Mo6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Mn2+ atom.