Materials Data on Tl3Bi by Materials Project

Abstract

Tl3Bi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Tl atoms to form TlTl12 cuboctahedra that share corners with twelve equivalent BiTl6Bi6 cuboctahedra, corners with eighteen TlTl12 cuboctahedra, edges with eighteen TlTl12 cuboctahedra, faces with two equivalent BiTl6Bi6 cuboctahedra, and faces with six equivalent TlTl12 cuboctahedra. There are six shorter (3.54 Å) and six longer (3.57 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to three equivalent Tl and three equivalent Bi atoms to form distorted TlTl3Bi3 cuboctahedra that share corners with six equivalent BiTl6Bi6 cuboctahedra, corners with eighteen TlTl12 cuboctahedra, edges with six equivalent BiTl6Bi6 cuboctahedra, edges with twelve TlTl12 cuboctahedra, and faces with two equivalent TlTl3Bi3 cuboctahedra. All Tl–Bi bond lengths are 3.54 Å. Bi is bonded to six equivalent Tl and six equivalent Bi atoms to form distorted BiTl6Bi6 cuboctahedra that share corners with six equivalent BiTl6Bi6 cuboctahedra, corners with twenty-four TlTl12 cuboctahedra, edges with six equivalent BiTl6Bi6 cuboctahedra, edges with twelve equivalent TlTl3Bi3 cuboctahedra, faces with two equivalent TlTl12 cuboctahedra, and faces with six equivalent BiTl6Bi6 cuboctahedra. All Bi–Bi bond lengths are 3.57 Å.