Materials Data on HfTl3 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1316464· OSTI ID:1316464

HfTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Tl atoms to form HfTl12 cuboctahedra that share corners with four equivalent HfTl12 cuboctahedra, edges with eight equivalent HfTl12 cuboctahedra, edges with sixteen equivalent TlHf4Tl8 cuboctahedra, faces with four equivalent HfTl12 cuboctahedra, and faces with eight equivalent TlHf4Tl8 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.37 Å) Hf–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Hf and eight Tl atoms to form TlHf4Tl8 cuboctahedra that share corners with twelve equivalent TlHf4Tl8 cuboctahedra, edges with eight equivalent HfTl12 cuboctahedra, edges with eight equivalent TlHf4Tl8 cuboctahedra, faces with four equivalent HfTl12 cuboctahedra, and faces with ten equivalent TlHf4Tl8 cuboctahedra. There are four shorter (3.14 Å) and four longer (3.37 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a distorted square co-planar geometry to four equivalent Hf and eight equivalent Tl atoms.

• 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: 1316464
• Report Number(s): mp-982930
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-Tl
HfTl3
crystal structure