Materials Data on TiTlCuTe3 by Materials Project

Abstract

TiCuTlTe3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share a cornercorner with one CuTe4 tetrahedra, edges with four equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are a spread of Ti–Te bond distances ranging from 2.70–2.88 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share a cornercorner with one TiTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Cu–Te bond distances ranging from 2.60–2.69 Å. Tl1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.37–3.72 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ti4+, one Cu1+, and two equivalent Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to one Ti4+, three equivalent Cu1+, and three equivalent Tl1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Ti4+ and two equivalent Tl1+ atoms.