Materials Data on K3Mn by Materials Project

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

DOI:https://doi.org/10.17188/1754792· OSTI ID:1754792

K3Mn 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 Mn atoms to form distorted KK4Mn4 cuboctahedra that share corners with eight equivalent MnK12 cuboctahedra, corners with sixteen KK4Mn4 cuboctahedra, edges with four equivalent MnK12 cuboctahedra, edges with sixteen KK4Mn4 cuboctahedra, and faces with six equivalent KK4Mn4 cuboctahedra. All K–K bond lengths are 4.08 Å. All K–Mn bond lengths are 4.08 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Mn atoms to form KK8Mn4 cuboctahedra that share corners with eight equivalent MnK12 cuboctahedra, corners with twenty KK4Mn4 cuboctahedra, edges with sixteen KK4Mn4 cuboctahedra, faces with four equivalent KK8Mn4 cuboctahedra, and faces with six equivalent MnK12 cuboctahedra. All K–Mn bond lengths are 4.20 Å. Mn is bonded to twelve K atoms to form MnK12 cuboctahedra that share corners with four equivalent MnK12 cuboctahedra, corners with twenty-four KK4Mn4 cuboctahedra, edges with eight equivalent KK4Mn4 cuboctahedra, edges with eight equivalent MnK12 cuboctahedra, faces with four equivalent MnK12 cuboctahedra, and faces with six equivalent KK8Mn4 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: 1754792
• Report Number(s): mp-1184916
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Mn
K3Mn
crystal structure