Materials Data on LiBeSb by Materials Project
LiBeSb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Sb3- atoms to form LiSb6 octahedra that share corners with twelve equivalent LiSb6 octahedra, corners with nine equivalent BeSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, edges with three equivalent BeSb4 tetrahedra, faces with two equivalent LiSb6 octahedra, and faces with three equivalent BeSb4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.90 Å) and three longer (2.99 Å) Li–Sb bond lengths. Be2+ is bonded to four equivalent Sb3- atoms to form BeSb4 tetrahedra that share corners with nine equivalent LiSb6 octahedra, corners with twelve equivalent BeSb4 tetrahedra, edges with three equivalent LiSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 16–55°. There are three shorter (2.54 Å) and one longer (2.60 Å) Be–Sb bond lengths. Sb3- is bonded in a 10-coordinate geometry to six equivalent Li1+ and four equivalent Be2+ atoms.