Materials Data on LiMnF3 by Materials Project
LiMnF3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent MnF6 octahedra, corners with two equivalent MnF6 pentagonal pyramids, and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–72°. There are a spread of Li–F bond distances ranging from 1.80–1.95 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one MnF6 octahedra, corners with four equivalent MnF6 pentagonal pyramids, and corners with two LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–F bond distances ranging from 1.82–1.92 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent MnF6 octahedra, corners with two equivalent MnF6 pentagonal pyramids, and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Li–F bond distances ranging from 1.83–1.95 Å. There are three 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 1.95–2.58 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six LiF4 tetrahedra, an edgeedge with one MnF6 octahedra, and edges with two equivalent MnF6 pentagonal pyramids. There are a spread of Mn–F bond distances ranging from 2.10–2.25 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with eight LiF4 tetrahedra, edges with two equivalent MnF6 octahedra, and an edgeedge with one MnF6 pentagonal pyramid. There are a spread of Mn–F bond distances ranging from 2.04–2.36 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the fifth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom.
- 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:
- 1305795
- Report Number(s):
- mp-778800
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on LiMnF3 by Materials Project
Materials Data on LiMnF3 by Materials Project