Hf2Te3 crystallizes in the trigonal R-3 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to six equivalent Te(1) atoms to form a mixture of corner and edge-sharing HfTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Hf site, Hf(2) is bonded to six equivalent Te(1) atoms to form a mixture of corner, face, and edge-sharing HfTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the third Hf site, Hf(3) is bonded to six equivalent Te(1) atoms to form a mixture of corner and face-sharing HfTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Te(1) is bonded in a rectangular see-saw-like geometry to one Hf(1), one Hf(3), and two equivalent Hf(2) atoms.
Hf2Te3 crystallizes in the trigonal R-3 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to six equivalent Te(1) atoms to form a mixture of corner and edge-sharing HfTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Hf(1)-Te(1) bond lengths are 2.88 Å. In the second Hf site, Hf(2) is bonded to six equivalent Te(1) atoms to form a mixture of corner, face, and edge-sharing HfTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.90 Å) and three longer (2.94 Å) Hf(2)-Te(1) bond lengths. In the third Hf site, Hf(3) is bonded to six equivalent Te(1) atoms to form a mixture of corner and face-sharing HfTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. All Hf(3)-Te(1) bond lengths are 2.89 Å. Te(1) is bonded in a rectangular see-saw-like geometry to one Hf(1), one Hf(3), and two equivalent Hf(2) atoms.