Materials Data on HgIrO3 by Materials Project

Abstract

IrHgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent HgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.98 Å. Hg2+ is bonded to twelve equivalent O2- atoms to form HgO12 cuboctahedra that share corners with twelve equivalent HgO12 cuboctahedra, faces with six equivalent HgO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. All Hg–O bond lengths are 2.81 Å. O2- is bonded in a distorted linear geometry to two equivalent Ir4+ and four equivalent Hg2+ atoms.