Materials Data on Tl4CuTe3 by Materials Project
CuTl4Te3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cu2+ is bonded to six Te2- atoms to form corner-sharing CuTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are two shorter (3.10 Å) and four longer (3.31 Å) Cu–Te bond lengths. Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.09–3.55 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to two equivalent Cu2+ and eight equivalent Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent Cu2+ and six equivalent Tl1+ atoms.
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