Materials Data on Mn2Co5O12 by Materials Project
Mn2Co5O12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra and edges with five CoO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is two shorter (1.89 Å) and four longer (1.94 Å) Mn–O bond length. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra and edges with eight CoO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.89–2.00 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two MnO6 octahedra, corners with three CoO6 octahedra, edges with two MnO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Co–O bond distances ranging from 1.81–2.38 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There is four shorter (1.90 Å) and two longer (1.96 Å) Co–O bond length. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn7+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn7+ and three Co2+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to one Mn7+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn7+ and three Co2+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to one Mn7+ and two Co2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn7+ and three Co2+ 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:
- 1300714
- Report Number(s):
- mp-771625
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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