LiTaSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent Se(1) atoms to form LiSe6 octahedra that share corners with twelve equivalent Ta(1)Se6 octahedra, edges with six equivalent Li(1)Se6 octahedra, and faces with two equivalent Ta(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 45°. Ta(1) is bonded to six equivalent Se(1) atoms to form TaSe6 octahedra that share corners with twelve equivalent Li(1)Se6 octahedra, edges with six equivalent Ta(1)Se6 octahedra, and faces with two equivalent Li(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 45°. Se(1) is bonded to three equivalent Li(1) and three equivalent Ta(1) atoms to form a mixture of distorted corner and edge-sharing SeLi3Ta3 pentagonal pyramids.
LiTaSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent Se(1) atoms to form LiSe6 octahedra that share corners with twelve equivalent Ta(1)Se6 octahedra, edges with six equivalent Li(1)Se6 octahedra, and faces with two equivalent Ta(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Li(1)-Se(1) bond lengths are 2.69 Å. Ta(1) is bonded to six equivalent Se(1) atoms to form TaSe6 octahedra that share corners with twelve equivalent Li(1)Se6 octahedra, edges with six equivalent Ta(1)Se6 octahedra, and faces with two equivalent Li(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ta(1)-Se(1) bond lengths are 2.65 Å. Se(1) is bonded to three equivalent Li(1) and three equivalent Ta(1) atoms to form a mixture of distorted corner and edge-sharing SeLi3Ta3 pentagonal pyramids.