Materials Data on K3Ni2F7 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1271488· OSTI ID:1271488

K3Ni2F7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.88 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with four equivalent KF12 cuboctahedra, faces with four equivalent KF12 cuboctahedra, and faces with eight equivalent NiF6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) K–F bond lengths. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with five equivalent NiF6 octahedra and faces with four equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–F bond distances ranging from 2.02–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded to four K1+ and two equivalent Ni2+ atoms to form a mixture of distorted edge, face, and corner-sharing FK4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third F1- site, F1- is bonded to five equivalent K1+ and one Ni2+ atom to form distorted FK5Ni octahedra that share corners with sixteen FK4Ni2 octahedra, edges with eight equivalent FK5Ni octahedra, and faces with four equivalent FK4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 5–57°.

• 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: 1271488
• Report Number(s): mp-560449
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-K-Ni
K3Ni2F7
crystal structure