Materials Data on Hf3Tl by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1314972· OSTI ID:1314972

Hf3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Tl atoms to form HfHf8Tl4 cuboctahedra that share corners with twelve equivalent HfHf8Tl4 cuboctahedra, edges with eight equivalent HfHf8Tl4 cuboctahedra, edges with eight equivalent TlHf12 cuboctahedra, faces with four equivalent TlHf12 cuboctahedra, and faces with ten equivalent HfHf8Tl4 cuboctahedra. There are four shorter (3.07 Å) and four longer (3.21 Å) Hf–Hf bond lengths. All Hf–Tl bond lengths are 3.21 Å. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to eight equivalent Hf and four equivalent Tl atoms. All Hf–Tl bond lengths are 3.07 Å. Tl is bonded to twelve Hf atoms to form TlHf12 cuboctahedra that share corners with four equivalent TlHf12 cuboctahedra, edges with eight equivalent TlHf12 cuboctahedra, edges with sixteen equivalent HfHf8Tl4 cuboctahedra, faces with four equivalent TlHf12 cuboctahedra, and faces with eight equivalent HfHf8Tl4 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: 1314972
• Report Number(s): mp-976106
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-Tl
Hf3Tl
crystal structure