Materials Data on TlIn3 by Materials Project

Abstract

TlIn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tl is bonded to twelve In atoms to form TlIn12 cuboctahedra that share corners with four equivalent TlIn12 cuboctahedra, corners with eight equivalent InTl4In8 cuboctahedra, edges with eight equivalent TlIn12 cuboctahedra, edges with sixteen equivalent InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with fourteen InTl4In8 cuboctahedra. There are eight shorter (3.39 Å) and four longer (3.47 Å) Tl–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Tl and eight In atoms to form distorted InTl4In8 cuboctahedra that share corners with twelve equivalent InTl4In8 cuboctahedra, edges with eight equivalent TlIn12 cuboctahedra, edges with sixteen InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with fourteen InTl4In8 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.47 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Tl and eight equivalent In atoms to form InTl4In8 cuboctahedra that share corners with four equivalent InTl4In8 cuboctahedra, corners with eight equivalent TlIn12 cuboctahedra, edges with twenty-four InTl4In8 cuboctahedra, faces with six equivalent TlIn12 cuboctahedra, and faces with twelve InTl4In8 cuboctahedra.