Materials Data on GaCuTe2 by Materials Project

Abstract

CuGaTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with six equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight equivalent GaTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (2.86 Å) Cu–Te bond lengths. Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with six equivalent GaTe6 octahedra, edges with four equivalent GaTe6 octahedra, and edges with eight equivalent CuTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (2.86 Å) Ga–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cu1+ and four equivalent Ga3+ atoms to form a mixture of corner and edge-sharing TeGa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Cu1+ and two equivalent Ga3+ atoms to form TeGa2Cu4 octahedra that share corners with six equivalent TeGa2Cu4 octahedra and edges with twelve TeGa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.