Materials Data on Cs6Na4Tl13 by Materials Project

Cs6Na4Tl13 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Cs is bonded in a 2-coordinate geometry to eight equivalent Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.98–4.45 Å. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.33 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to four equivalent Cs, two equivalent Na, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.31–3.51 Å. In the second Tl site, Tl is bonded in a cuboctahedral geometry to twelve equivalent Tl atoms.