Materials Data on Tl4Bi by Materials Project

Abstract

Tl4Bi is beta-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to nine Tl and three equivalent Bi atoms. There are six shorter (3.50 Å) and three longer (3.60 Å) Tl–Tl bond lengths. All Tl–Bi bond lengths are 3.59 Å. In the second Tl site, Tl is bonded to twelve Tl atoms to form TlTl12 cuboctahedra that share corners with three equivalent BiTl6Bi6 cuboctahedra, corners with six equivalent TlTl12 cuboctahedra, edges with three equivalent BiTl6Bi6 cuboctahedra, edges with twelve equivalent TlTl12 cuboctahedra, and faces with twelve equivalent TlTl12 cuboctahedra. There are six shorter (3.50 Å) and three longer (3.62 Å) Tl–Tl bond lengths. Bi is bonded to six equivalent Tl and six equivalent Bi atoms to form BiTl6Bi6 cuboctahedra that share corners with six equivalent TlTl12 cuboctahedra, corners with six equivalent BiTl6Bi6 cuboctahedra, edges with six equivalent TlTl12 cuboctahedra, edges with six equivalent BiTl6Bi6 cuboctahedra, and faces with six equivalent BiTl6Bi6 cuboctahedra. All Bi–Bi bond lengths are 3.50 Å.