Materials Data on KBa2IO6 by Materials Project

KBa2O6I is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded to six equivalent O atoms to form KO6 octahedra that share corners with six equivalent IO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–O bond lengths are 2.47 Å. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent KO6 octahedra, and faces with four equivalent IO6 octahedra. All Ba–O bond lengths are 3.11 Å. O is bonded in a distorted linear geometry to one K, four equivalent Ba, and one I atom. The O–I bond length is 1.90 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent KO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.