Materials Data on K3Ta by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1695097· OSTI ID:1695097

K3Ta is alpha bismuth trifluoride 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 four equivalent K and four equivalent Ta atoms to form distorted KK4Ta4 cuboctahedra that share corners with eight equivalent TaK12 cuboctahedra, corners with sixteen KK4Ta4 cuboctahedra, edges with four equivalent TaK12 cuboctahedra, edges with sixteen KK4Ta4 cuboctahedra, and faces with six equivalent KK4Ta4 cuboctahedra. All K–K bond lengths are 4.00 Å. All K–Ta bond lengths are 4.00 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Ta atoms to form KK8Ta4 cuboctahedra that share corners with eight equivalent TaK12 cuboctahedra, corners with twenty KK4Ta4 cuboctahedra, edges with sixteen KK4Ta4 cuboctahedra, faces with four equivalent KK8Ta4 cuboctahedra, and faces with six equivalent TaK12 cuboctahedra. All K–Ta bond lengths are 4.11 Å. Ta is bonded to twelve K atoms to form TaK12 cuboctahedra that share corners with four equivalent TaK12 cuboctahedra, corners with twenty-four KK4Ta4 cuboctahedra, edges with eight equivalent KK4Ta4 cuboctahedra, edges with eight equivalent TaK12 cuboctahedra, faces with four equivalent TaK12 cuboctahedra, and faces with six equivalent KK8Ta4 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: 1695097
• Report Number(s): mp-1185075
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Ta
K3Ta
crystal structure