Materials Data on Tl4Br3Cl by Materials Project

Abstract

Tl4Br3Cl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to four equivalent Br1- and four equivalent Cl1- atoms. All Tl–Br bond lengths are 3.50 Å. All Tl–Cl bond lengths are 3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.48 Å) and four longer (3.49 Å) Tl–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms.