Materials Data on Tl3Ag by Materials Project

Abstract

AgTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ag is bonded to twelve Tl atoms to form AgTl12 cuboctahedra that share corners with four equivalent AgTl12 cuboctahedra, corners with eight equivalent TlTl8Ag4 cuboctahedra, edges with eight equivalent AgTl12 cuboctahedra, edges with sixteen equivalent TlTl8Ag4 cuboctahedra, faces with four equivalent AgTl12 cuboctahedra, and faces with fourteen TlTl8Ag4 cuboctahedra. There are four shorter (3.32 Å) and eight longer (3.45 Å) Ag–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Ag and eight Tl atoms to form TlTl8Ag4 cuboctahedra that share corners with twelve equivalent TlTl8Ag4 cuboctahedra, edges with eight equivalent AgTl12 cuboctahedra, edges with sixteen TlTl8Ag4 cuboctahedra, faces with four equivalent AgTl12 cuboctahedra, and faces with fourteen TlTl8Ag4 cuboctahedra. There are four shorter (3.32 Å) and four longer (3.45 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to four equivalent Ag and eight equivalent Tl atoms to form distorted TlTl8Ag4 cuboctahedra that share corners with four equivalent TlTl8Ag4 cuboctahedra, corners with eight equivalent AgTl12 cuboctahedra, edges with twenty-four TlTl8Ag4 cuboctahedra, faces with six equivalent AgTl12 cuboctahedra, and faces with twelve TlTl8Ag4 cuboctahedra.