LiHfSe2 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 Hf(1)Se6 octahedra, edges with six equivalent Li(1)Se6 octahedra, and faces with two equivalent Hf(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. Hf(1) is bonded to six equivalent Se(1) atoms to form HfSe6 octahedra that share corners with twelve equivalent Li(1)Se6 octahedra, edges with six equivalent Hf(1)Se6 octahedra, and faces with two equivalent Li(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. Se(1) is bonded to three equivalent Li(1) and three equivalent Hf(1) atoms to form a mixture of distorted corner and edge-sharing SeLi3Hf3 pentagonal pyramids.
LiHfSe2 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 Hf(1)Se6 octahedra, edges with six equivalent Li(1)Se6 octahedra, and faces with two equivalent Hf(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li(1)-Se(1) bond lengths are 2.71 Å. Hf(1) is bonded to six equivalent Se(1) atoms to form HfSe6 octahedra that share corners with twelve equivalent Li(1)Se6 octahedra, edges with six equivalent Hf(1)Se6 octahedra, and faces with two equivalent Li(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Hf(1)-Se(1) bond lengths are 2.70 Å. Se(1) is bonded to three equivalent Li(1) and three equivalent Hf(1) atoms to form a mixture of distorted corner and edge-sharing SeLi3Hf3 pentagonal pyramids.