Materials Data on TlIn3 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1654676· OSTI ID:1654676

TlIn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl is bonded to twelve In atoms to form TlIn12 cuboctahedra that share corners with six equivalent TlIn12 cuboctahedra, corners with twelve InTl4In8 cuboctahedra, edges with eighteen InTl4In8 cuboctahedra, faces with eight equivalent TlIn12 cuboctahedra, and faces with twelve InTl4In8 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.52 Å) Tl–In bond lengths. There are three 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 four equivalent TlIn12 cuboctahedra, corners with fourteen InTl4In8 cuboctahedra, edges with six equivalent TlIn12 cuboctahedra, edges with twelve InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with sixteen InTl4In8 cuboctahedra. There are two shorter (3.35 Å) and six longer (3.48 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Tl and eight In atoms to form distorted InTl4In8 cuboctahedra that share corners with four equivalent TlIn12 cuboctahedra, corners with fourteen InTl4In8 cuboctahedra, edges with six equivalent TlIn12 cuboctahedra, edges with twelve InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with sixteen InTl4In8 cuboctahedra. Both In–In bond lengths are 3.48 Å. In the third In site, In is bonded to four equivalent Tl and eight In atoms to form distorted InTl4In8 cuboctahedra that share corners with four equivalent TlIn12 cuboctahedra, corners with fourteen InTl4In8 cuboctahedra, edges with six equivalent TlIn12 cuboctahedra, edges with twelve InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with sixteen InTl4In8 cuboctahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1654676
• Report Number(s): mp-1187827
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Tl
TlIn3
crystal structure