Materials Data on Li2MnF4 by Materials Project

Dataset · Fri Jul 21 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1293504· OSTI ID:1293504

Li2MnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.99–2.17 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.99–2.16 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.95–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.95–2.22 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.07–2.45 Å. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.06 Å) and two longer (2.09 Å) Mn–F bond lengths. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn trigonal pyramids that share corners with three equivalent FLi3Mn2 trigonal bipyramids, corners with six FLi3Mn trigonal pyramids, and edges with two FLi3Mn trigonal pyramids. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn trigonal pyramids that share corners with four equivalent FLi3Mn2 trigonal bipyramids, corners with six FLi3Mn trigonal pyramids, and edges with two FLi3Mn trigonal pyramids. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded to three Li1+ and two Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLi3Mn2 trigonal bipyramids. In the fifth F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form FLi3Mn trigonal pyramids that share a cornercorner with one FLi3Mn2 trigonal bipyramid, corners with eight FLi3Mn trigonal pyramids, an edgeedge with one FLi3Mn2 trigonal bipyramid, and an edgeedge with one FLi3Mn trigonal pyramid. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn trigonal pyramids that share a cornercorner with one FLi3Mn2 trigonal bipyramid, corners with seven FLi3Mn trigonal pyramids, an edgeedge with one FLi3Mn2 trigonal bipyramid, and edges with two FLi3Mn trigonal pyramids. In the eighth F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form FLi3Mn trigonal pyramids that share a cornercorner with one FLi3Mn2 trigonal bipyramid, corners with seven FLi3Mn trigonal pyramids, an edgeedge with one FLi3Mn2 trigonal bipyramid, and an edgeedge with one FLi3Mn trigonal pyramid.

• 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: 1293504
• Report Number(s): mp-763422
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Li-Mn
Li2MnF4
crystal structure