Materials Data on Sr2La2Cr3MoO12 by Materials Project

Sr2La2MoCr3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.16 Å. La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.60 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–20°. There is two shorter (1.93 Å) and four longer (2.03 Å) Mo–O bond length. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. All Cr–O bond lengths are 2.01 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Cr+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+, one La3+, one Mo6+, and one Cr+2.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one La3+, and two Cr+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Mo6+, and one Cr+2.67+ atom.