Materials Data on Na2TlCuBr6 by Materials Project
(Na)2CuTlBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one CuTlBr6 framework. In the CuTlBr6 framework, Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.57 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent CuBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.85 Å. Br1- is bonded in a linear geometry to one Cu1+ and one Tl3+ atom.
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