Materials Data on TlIn by Materials Project

Abstract

TlIn1 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Tl and six In atoms to form TlTl6In6 cuboctahedra that share corners with twelve TlTl6In6 cuboctahedra, edges with twelve TlTl6In6 cuboctahedra, edges with twelve InTl6In6 cuboctahedra, faces with six equivalent TlTl6In6 cuboctahedra, and faces with twelve InTl6In6 cuboctahedra. All Tl–Tl bond lengths are 3.47 Å. All Tl–In bond lengths are 3.43 Å. In the second Tl site, Tl is bonded to ten equivalent Tl and six In atoms to form TlTl10In6 cuboctahedra that share corners with ten InTl6In6 cuboctahedra, corners with twelve TlTl6In6 cuboctahedra, edges with eight InTl6In6 cuboctahedra, edges with sixteen TlTl6In6 cuboctahedra, faces with sixteen equivalent TlTl10In6 cuboctahedra, and faces with eighteen InTl6In6 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.47–6.93 Å. All Tl–In bond lengths are 3.43 Å. There are three inequivalent In sites. In the first In site, In is bonded to six equivalent Tl and six equivalent In atoms to form distorted InTl6In6 cuboctahedra that share corners with twelve InTl6In6 cuboctahedra, edges with twelve equivalent TlTl6In6 cuboctahedra, edges with twelve InTl6In6 cuboctahedra, faces with six equivalent InTl6In6 cuboctahedra, and faces with twelve equivalent TlTl6In6 cuboctahedra. All In–In bond lengths are 3.47 Å. In the second In site, In is bonded to six Tl and six equivalent In atoms to form distorted InTl6In6 cuboctahedra that share corners with five equivalent TlTl10In6 cuboctahedra, corners with twelve InTl6In6 cuboctahedra, edges with ten TlTl6In6 cuboctahedra, edges with twelve InTl6In6 cuboctahedra, faces with six equivalent InTl6In6 cuboctahedra, and faces with fifteen TlTl6In6 cuboctahedra. All In–Tl bond lengths are 3.43 Å. All In–In bond lengths are 3.47 Å. In the third In site, In is bonded to six Tl and six equivalent In atoms to form distorted InTl6In6 cuboctahedra that share corners with five equivalent TlTl10In6 cuboctahedra, corners with twelve InTl6In6 cuboctahedra, edges with ten TlTl6In6 cuboctahedra, edges with twelve InTl6In6 cuboctahedra, faces with six equivalent InTl6In6 cuboctahedra, and faces with fifteen TlTl6In6 cuboctahedra. All In–In bond lengths are 3.47 Å.