Materials Data on K3Tl by Materials Project

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

DOI:https://doi.org/10.17188/1665484· OSTI ID:1665484

K3Tl is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Tl atoms to form distorted KK8Tl4 cuboctahedra that share corners with twelve equivalent KK8Tl4 cuboctahedra, edges with eight equivalent TlK12 cuboctahedra, edges with sixteen KK8Tl4 cuboctahedra, faces with four equivalent TlK12 cuboctahedra, and faces with fourteen KK8Tl4 cuboctahedra. There are four shorter (4.15 Å) and four longer (4.18 Å) K–K bond lengths. All K–Tl bond lengths are 4.15 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Tl atoms to form distorted KK8Tl4 cuboctahedra that share corners with four equivalent KK8Tl4 cuboctahedra, corners with eight equivalent TlK12 cuboctahedra, edges with twenty-four KK8Tl4 cuboctahedra, faces with six equivalent TlK12 cuboctahedra, and faces with twelve KK8Tl4 cuboctahedra. All K–Tl bond lengths are 4.18 Å. Tl is bonded to twelve K atoms to form TlK12 cuboctahedra that share corners with four equivalent TlK12 cuboctahedra, corners with eight equivalent KK8Tl4 cuboctahedra, edges with eight equivalent TlK12 cuboctahedra, edges with sixteen equivalent KK8Tl4 cuboctahedra, faces with four equivalent TlK12 cuboctahedra, and faces with fourteen KK8Tl4 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: 1665484
• Report Number(s): mp-1185120
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Tl
K3Tl
crystal structure