Materials Data on Ba2NbFeO6 by Materials Project
Ba2NbFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.89 Å) and six longer (2.93 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six equivalent FeO6 octahedra. There are six shorter (2.93 Å) and six longer (2.99 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (1.98 Å) and three longer (2.09 Å) Nb–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.03 Å) and three longer (2.10 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Fe3+ atom.
- 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:
- 1354948
- Report Number(s):
- mp-1022808
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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