Materials Data on Tl3V by Materials Project

Abstract

VTl3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. V is bonded to twelve Tl atoms to form VTl12 cuboctahedra that share corners with four equivalent VTl12 cuboctahedra, corners with eight equivalent TlTl8V4 cuboctahedra, edges with eight equivalent VTl12 cuboctahedra, edges with sixteen equivalent TlTl8V4 cuboctahedra, faces with four equivalent VTl12 cuboctahedra, and faces with fourteen TlTl8V4 cuboctahedra. There are four shorter (3.27 Å) and eight longer (3.32 Å) V–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent V and eight Tl atoms to form TlTl8V4 cuboctahedra that share corners with twelve equivalent TlTl8V4 cuboctahedra, edges with eight equivalent VTl12 cuboctahedra, edges with sixteen TlTl8V4 cuboctahedra, faces with four equivalent VTl12 cuboctahedra, and faces with fourteen TlTl8V4 cuboctahedra. There are four shorter (3.27 Å) and four longer (3.32 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to four equivalent V and eight equivalent Tl atoms to form TlTl8V4 cuboctahedra that share corners with four equivalent TlTl8V4 cuboctahedra, corners with eight equivalent VTl12 cuboctahedra, edges with twenty-four TlTl8V4 cuboctahedra, faces with six equivalent VTl12 cuboctahedra, and faces with twelve TlTl8V4 cuboctahedra.