Materials Data on LiMnVF6 by Materials Project

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

DOI:https://doi.org/10.17188/1684132· OSTI ID:1684132

LiVMnF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, corners with four equivalent MnF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Li–F bond distances ranging from 2.09–2.14 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is two shorter (1.97 Å) and four longer (1.99 Å) V–F bond length. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent VF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mn–F bond distances ranging from 2.12–2.16 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: 1684132
• Report Number(s): mp-1188440
• Country of Publication: United States
• Language: English

Related Subjects

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