Materials Data on K2HgBiBr6 by Materials Project

Abstract

K2HgBiBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form distorted KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All K–Br bond lengths are 4.12 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.95 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.87 Å. Br1- is bonded in a linear geometry to four equivalent K1+, one Hg1+, and one Bi3+ atom.