Materials Data on K2CeCuBr6 by Materials Project

Abstract

K2CeCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent CeBr6 octahedra, and faces with four equivalent CuBr6 octahedra. There are eight shorter (3.93 Å) and four longer (3.94 Å) K–Br bond lengths. Ce3+ is bonded to six Br1- atoms to form CeBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Br bond lengths are 2.89 Å. Cu1+ is bonded to six Br1- atoms to form CuBr6 octahedra that share corners with six equivalent CeBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.68 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Ce3+, and one Cu1+ atom. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Ce3+, and one Cu1+ atom.