Materials Data on K3Nb by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1687672· OSTI ID:1687672

K3Nb 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 Nb atoms to form distorted KK4Nb4 cuboctahedra that share corners with eight equivalent NbK12 cuboctahedra, corners with sixteen KK4Nb4 cuboctahedra, edges with four equivalent NbK12 cuboctahedra, edges with sixteen KK4Nb4 cuboctahedra, and faces with six equivalent KK4Nb4 cuboctahedra. All K–K bond lengths are 4.05 Å. All K–Nb bond lengths are 4.05 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Nb atoms to form KK8Nb4 cuboctahedra that share corners with eight equivalent NbK12 cuboctahedra, corners with twenty KK4Nb4 cuboctahedra, edges with sixteen KK4Nb4 cuboctahedra, faces with four equivalent KK8Nb4 cuboctahedra, and faces with six equivalent NbK12 cuboctahedra. All K–Nb bond lengths are 4.19 Å. Nb is bonded to twelve K atoms to form NbK12 cuboctahedra that share corners with four equivalent NbK12 cuboctahedra, corners with twenty-four KK4Nb4 cuboctahedra, edges with eight equivalent KK4Nb4 cuboctahedra, edges with eight equivalent NbK12 cuboctahedra, faces with four equivalent NbK12 cuboctahedra, and faces with six equivalent KK8Nb4 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: 1687672
• Report Number(s): mp-1184897
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Nb
K3Nb
crystal structure