Materials Data on Ti2MnFeO6 by Materials Project
Ti2MnFeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent MnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.91 Å) and three longer (2.11 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with six equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are three shorter (1.90 Å) and three longer (2.12 Å) Ti–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are three shorter (2.13 Å) and three longer (2.28 Å) Mn–O bond lengths. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are three shorter (2.08 Å) and three longer (2.23 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+, one Mn2+, and one Fe2+ atom. In the second O2- site, O2- is bonded to two Ti4+, one Mn2+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OTi2MnFe trigonal pyramids.
- 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:
- 1677689
- Report Number(s):
- mp-1217127
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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