Materials Data on LiBiTe2 by Materials Project

Abstract

LiBiTe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with six equivalent LiTe6 octahedra, edges with four equivalent LiTe6 octahedra, and edges with eight equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.10 Å) and four longer (3.14 Å) Li–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with eight equivalent LiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.10 Å) and four longer (3.14 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Li1+ and four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeLi2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Li1+ and two equivalent Bi3+ atoms to form TeLi4Bi2 octahedra that share corners with six equivalent TeLi4Bi2 octahedra and edges with twelve TeLi2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.