Materials Data on SiMoO3 by Materials Project

Abstract

MoSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo2+ is bonded to twelve equivalent O2- atoms to form MoO12 cuboctahedra that share corners with twelve equivalent MoO12 cuboctahedra, faces with six equivalent MoO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Mo–O bond lengths are 2.58 Å. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent MoO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.82 Å. O2- is bonded in a distorted linear geometry to four equivalent Mo2+ and two equivalent Si4+ atoms.