Materials Data on NaLi2CoF6 by Materials Project

Dataset · Wed Aug 15 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1732947· OSTI ID:1732947

NaLi2CoF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent CoF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.14 Å. Li1+ is bonded to twelve equivalent F1- atoms to form distorted LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent CoF6 octahedra. All Li–F bond lengths are 2.82 Å. Co3+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.85 Å. F1- is bonded in a linear geometry to one Na1+, four equivalent Li1+, and one Co3+ atom.

• 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: 1732947
• Report Number(s): mp-1111550
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-F-Li-Na
NaLi2CoF6
crystal structure