Materials Data on Ti3MnO8 by Materials Project
Ti3MnO8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.90 Å) and three longer (1.98 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ 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:
- 1307668
- Report Number(s):
- mp-782664
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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