Materials Data on TlCuSe2 by Materials Project
CuTlSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent TlSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Tl3+ is bonded to four equivalent Se2- atoms to form TlSe4 tetrahedra that share corners with four equivalent TlSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Tl–Se bond lengths are 2.76 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent Tl3+ atoms to form corner-sharing SeTl2Cu2 tetrahedra.
36 MATERIALS SCIENCE↗