Materials Data on Tl3Cu by Materials Project

Abstract

CuTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu is bonded to twelve Tl atoms to form CuTl12 cuboctahedra that share corners with four equivalent CuTl12 cuboctahedra, corners with eight equivalent TlTl8Cu4 cuboctahedra, edges with eight equivalent CuTl12 cuboctahedra, edges with sixteen equivalent TlTl8Cu4 cuboctahedra, faces with four equivalent CuTl12 cuboctahedra, and faces with fourteen TlTl8Cu4 cuboctahedra. There are four shorter (3.23 Å) and eight longer (3.38 Å) Cu–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Cu and eight Tl atoms to form TlTl8Cu4 cuboctahedra that share corners with twelve equivalent TlTl8Cu4 cuboctahedra, edges with eight equivalent CuTl12 cuboctahedra, edges with sixteen TlTl8Cu4 cuboctahedra, faces with four equivalent CuTl12 cuboctahedra, and faces with fourteen TlTl8Cu4 cuboctahedra. There are four shorter (3.23 Å) and four longer (3.38 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to four equivalent Cu and eight equivalent Tl atoms to form distorted TlTl8Cu4 cuboctahedra that share corners with four equivalent TlTl8Cu4 cuboctahedra, corners with eight equivalent CuTl12 cuboctahedra, edges with twenty-four TlTl8Cu4 cuboctahedra, faces with six equivalent CuTl12 cuboctahedra, and faces with twelve TlTl8Cu4 cuboctahedra.