Materials Data on Li2Mn3F8 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1302525· OSTI ID:1302525

Li2Mn3F8 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is three shorter (1.92 Å) and one longer (2.03 Å) Li–F bond length. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with four equivalent MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.09–2.24 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded to one Li1+ and three equivalent Mn2+ atoms to form distorted corner-sharing FLiMn3 trigonal pyramids.

• 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: 1302525
• Report Number(s): mp-774361
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Li-Mn
Li2Mn3F8
crystal structure