Materials Data on LiMnF3 by Materials Project
LiMnF3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four MnF6 pentagonal pyramids and edges with two MnF6 pentagonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.31 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share a cornercorner with one MnF6 pentagonal pyramid, corners with two equivalent LiF4 trigonal pyramids, edges with three MnF6 pentagonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Mn–F bond distances ranging from 2.09–2.36 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share a cornercorner with one MnF6 pentagonal pyramid, corners with two equivalent LiF4 trigonal pyramids, edges with three MnF6 pentagonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Mn–F bond distances ranging from 2.04–2.40 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form corner-sharing FLi2Mn2 tetrahedra. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms.
- 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:
- 1293089
- Report Number(s):
- mp-762988
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on LiMnF3 by Materials Project
Materials Data on LiMnF3 by Materials Project