Materials Data on Cu3Te2 by Materials Project

Abstract

Cu3Te2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six equivalent CuTe5 square pyramids, corners with four equivalent CuTe4 tetrahedra, edges with two equivalent CuTe5 square pyramids, and edges with four equivalent CuTe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.72 Å) Cu–Te bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded to five Te2- atoms to form CuTe5 square pyramids that share corners with four equivalent CuTe5 square pyramids, corners with twelve equivalent CuTe4 tetrahedra, edges with four equivalent CuTe5 square pyramids, and edges with four equivalent CuTe4 tetrahedra. There are one shorter (2.69 Å) and four longer (2.87 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cu+1.33+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Cu+1.33+ atoms.