Mn3Te2Se is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Te(1) and two equivalent Se(1) atoms to form a mixture of corner and edge-sharing MnTe4Se2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Mn site, Mn(2) is bonded to four equivalent Te(1) and two equivalent Se(1) atoms to form a mixture of corner and edge-sharing MnTe4Se2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Te(1) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form TeMn6 octahedra that share corners with two equivalent Se(1)Mn6 octahedra, corners with four equivalent Te(1)Mn6 octahedra, edges with five equivalent Se(1)Mn6 octahedra, and edges with seven equivalent Te(1)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Se(1) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form SeMn6 octahedra that share corners with two equivalent Se(1)Mn6 octahedra, corners with four equivalent Te(1)Mn6 octahedra, edges with two equivalent Se(1)Mn6 octahedra, and edges with ten equivalent Te(1)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°.
Mn3Te2Se is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Te(1) and two equivalent Se(1) atoms to form a mixture of corner and edge-sharing MnTe4Se2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. All Mn(1)-Te(1) bond lengths are 2.85 Å. Both Mn(1)-Se(1) bond lengths are 2.84 Å. In the second Mn site, Mn(2) is bonded to four equivalent Te(1) and two equivalent Se(1) atoms to form a mixture of corner and edge-sharing MnTe4Se2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two shorter (2.85 Å) and two longer (2.95 Å) Mn(2)-Te(1) bond lengths. Both Mn(2)-Se(1) bond lengths are 2.69 Å. Te(1) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form TeMn6 octahedra that share corners with two equivalent Se(1)Mn6 octahedra, corners with four equivalent Te(1)Mn6 octahedra, edges with five equivalent Se(1)Mn6 octahedra, and edges with seven equivalent Te(1)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Se(1) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form SeMn6 octahedra that share corners with two equivalent Se(1)Mn6 octahedra, corners with four equivalent Te(1)Mn6 octahedra, edges with two equivalent Se(1)Mn6 octahedra, and edges with ten equivalent Te(1)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°.