Materials Data on Li2Mn5F17 by Materials Project
LiLi3Mn10F34 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four litio molecules and one Li3Mn10F34 framework. In the Li3Mn10F34 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a water-like geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.92 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (1.99 Å) and two longer (2.09 Å) Li–F bond lengths. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of Mn–F bond distances ranging from 1.82–2.00 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There are a spread of Mn–F bond distances ranging from 1.94–2.07 Å. In the third Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of Mn–F bond distances ranging from 1.82–2.11 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Mn3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn3+ 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:
- 1295426
- Report Number(s):
- mp-764892
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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