Materials Data on Li2MnF4 by Materials Project
Li2MnF4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent MnF4 tetrahedra and edges with six LiF6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent MnF4 tetrahedra, and edges with seven LiF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–F bond distances ranging from 2.06–2.12 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent MnF4 tetrahedra and edges with six LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.01–2.14 Å. Mn2+ is bonded to four F1- atoms to form MnF4 tetrahedra that share corners with ten LiF6 octahedra and a cornercorner with one MnF4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Mn–F bond distances ranging from 2.00–2.06 Å. There are four 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 a cornercorner with one FLi5 square pyramid, corners with nine FLi3Mn trigonal pyramids, an edgeedge with one FLi5 square pyramid, 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 two equivalent FLi5 square pyramids, corners with nine FLi3Mn trigonal pyramids, an edgeedge with one FLi5 square pyramid, and edges with two equivalent FLi3Mn trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded to five Li1+ atoms to form FLi5 square pyramids that share corners with eight FLi3Mn trigonal pyramids, edges with two equivalent FLi5 square pyramids, and edges with six FLi3Mn trigonal pyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1293515
- Report Number(s):
- mp-763433
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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