Materials Data on K3IO by Materials Project

Abstract

K3OI is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded in a linear geometry to two equivalent O2- and four equivalent I1- atoms. Both K–O bond lengths are 2.69 Å. All K–I bond lengths are 3.81 Å. O2- is bonded to six equivalent K1+ atoms to form OK6 octahedra that share corners with six equivalent OK6 octahedra and faces with eight equivalent IK12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded to twelve equivalent K1+ atoms to form IK12 cuboctahedra that share corners with twelve equivalent IK12 cuboctahedra, faces with six equivalent IK12 cuboctahedra, and faces with eight equivalent OK6 octahedra.