Materials Data on LiMn3Al2(HO2)6 by Materials Project
LiAl2(HO)6(MnO2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one LiAl2(HO)6 sheet oriented in the (0, 0, 1) direction and one MnO2 sheet oriented in the (0, 0, 1) direction. In the LiAl2(HO)6 sheet, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with six equivalent AlO6 octahedra. There are four shorter (2.10 Å) and two longer (2.14 Å) Li–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent AlO6 octahedra. There is four shorter (1.91 Å) and two longer (1.93 Å) Al–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Al3+, and one H1+ atom. In the MnO2 sheet, there are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are four shorter (1.98 Å) and two longer (2.15 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ 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:
- 1284550
- Report Number(s):
- mp-690617
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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