Materials Data on LiMnF3 by Materials Project
LiMnF3 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share an edgeedge with one LiF6 octahedra and edges with two equivalent MnF6 octahedra. There are a spread of Li–F bond distances ranging from 1.95–2.49 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 2.08–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share an edgeedge with one MnF6 octahedra and edges with two equivalent LiF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.11–2.21 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form distorted FLiMn3 trigonal pyramids that share corners with two equivalent FLi3Mn tetrahedra and an edgeedge with one FLiMn3 trigonal pyramid. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn tetrahedra that share corners with two equivalent FLiMn3 trigonal pyramids and an edgeedge with one FLi3Mn tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms.
- 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:
- 1306075
- Report Number(s):
- mp-779182
- Country of Publication:
- United States
- Language:
- English
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