Materials Data on Tl3Cd by Materials Project

Abstract

CdTl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cd is bonded to twelve Tl atoms to form CdTl12 cuboctahedra that share corners with four equivalent CdTl12 cuboctahedra, corners with eight equivalent TlTl8Cd4 cuboctahedra, edges with eight equivalent CdTl12 cuboctahedra, edges with sixteen equivalent TlTl8Cd4 cuboctahedra, faces with four equivalent CdTl12 cuboctahedra, and faces with fourteen TlTl8Cd4 cuboctahedra. There are four shorter (3.43 Å) and eight longer (3.47 Å) Cd–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Cd and eight Tl atoms to form TlTl8Cd4 cuboctahedra that share corners with twelve equivalent TlTl8Cd4 cuboctahedra, edges with eight equivalent CdTl12 cuboctahedra, edges with sixteen TlTl8Cd4 cuboctahedra, faces with four equivalent CdTl12 cuboctahedra, and faces with fourteen TlTl8Cd4 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.47 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to four equivalent Cd and eight equivalent Tl atoms to form TlTl8Cd4 cuboctahedra that share corners with four equivalent TlTl8Cd4 cuboctahedra, corners with eight equivalent CdTl12 cuboctahedra, edges with twenty-four TlTl8Cd4 cuboctahedra, faces with six equivalent CdTl12 cuboctahedra, and faces with twelve TlTl8Cd4 cuboctahedra.