Materials Data on Ba4Cr2MoWO12 by Materials Project

Ba4WMoCr2O12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one MoO6 octahedra, faces with three equivalent WO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.93 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one WO6 octahedra, faces with three equivalent MoO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.97 Å. W4+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All W–O bond lengths are 1.96 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mo–O bond lengths are 2.09 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent WO6 octahedra, corners with three equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (1.99 Å) and three longer (2.15 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W4+, and one Cr3+ atom. In the second O2- site, O2- is bonded to four Ba2+, one Mo6+, and one Cr3+ atom to form a mixture of distorted corner, edge, and face-sharing OBa4CrMo octahedra. The corner-sharing octahedra tilt angles range from 0–60°.