Materials Data on KLi6BiO6 by Materials Project

Abstract

Li6KBiO6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve equivalent Li1+ and twelve equivalent O2- atoms. All K–Li bond lengths are 3.07 Å. There are six shorter (3.11 Å) and six longer (3.14 Å) K–O bond lengths. Li1+ is bonded to two equivalent K1+ and four equivalent O2- atoms to form distorted LiK2O4 trigonal pyramids that share corners with two equivalent BiO6 octahedra, corners with twelve equivalent LiK2O4 trigonal pyramids, an edgeedge with one BiO6 octahedra, edges with six equivalent LiK2O4 trigonal pyramids, and faces with three equivalent LiK2O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.98 Å) and two longer (2.00 Å) Li–O bond length. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with twelve equivalent LiK2O4 trigonal pyramids and edges with six equivalent LiK2O4 trigonal pyramids. All Bi–O bond lengths are 2.17 Å. O2- is bonded in a 5-coordinate geometry to two equivalent K1+, four equivalent Li1+, and one Bi5+ atom.