Materials Data on Ba4Cu3IO12 by Materials Project

Abstract

Ba4Cu3O12I is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent IO6 octahedra, and faces with six equivalent CuO6 octahedra. All Ba–O bond lengths are 2.89 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and two longer (2.17 Å) Cu–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Ba and two equivalent Cu atoms to form distorted OBa4Cu2 octahedra that share corners with twenty-two OBa4Cu2 octahedra, edges with four equivalent OBa4CuI octahedra, and faces with eight OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O site, O is bonded to four equivalent Ba, one Cu, and one I atom to form a mixture of distorted corner, edge, and face-sharing OBa4CuI octahedra. The corner-sharing octahedra tilt angles range from 0–62°. The O–I bond length is 1.92 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.