Materials Data on LiMnVF6 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754483· OSTI ID:1754483

LiVMnF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra and edges with three equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–F bond lengths are 2.05 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent MnF6 octahedra and edges with three equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.04 Å) and three longer (2.05 Å) Li–F bond lengths. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with six equivalent MnF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of V–F bond distances ranging from 1.97–2.00 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with six equivalent VF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Mn–F bond distances ranging from 2.14–2.21 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Mn2+ 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: 1754483
• Report Number(s): mp-1193542
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Li-Mn-V
LiMnVF6
crystal structure