DOE OSTI2020
ZnGa2Te4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Zn2+ is bonded to six Te2- atoms to form ZnTe6 octahedra that share corners with two equivalent GaTe6 octahedra, corners with four equivalent ZnTe6 octahedra, and edges with eight GaTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.80 Å) and four longer (2.91 Å) Zn–Te bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with two equivalent ZnTe6 octahedra, corners with four equivalent GaTe6 octahedra, edges with four equivalent ZnTe6 octahedra, and edges with four equivalent GaTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.84 Å) and four longer (2.91 Å) Ga–Te bond lengths. In the second Ga3+ site, Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with four equivalent GaTe6 octahedra, edges with four equivalent ZnTe6 octahedra, and edges with four equivalent GaTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.79 Å) and four longer (2.91 Å) Ga–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Zn2+ and three Ga3+ atoms to form a mixture of corner and edge-sharing TeZn2Ga3 square pyramids. In the second Te2- site, Te2- is bonded in a square co-planar geometry to one Zn2+ and three Ga3+ atoms. The Te–Zn bond length is 2.80 Å. In the third Te2- site, Te2- is bonded to two equivalent Zn2+ and three Ga3+ atoms to form a mixture of corner and edge-sharing TeZn2Ga3 square pyramids. In the fourth Te2- site, Te2- is bonded in a square co-planar geometry to one Zn2+ and three Ga3+ atoms.