Materials Data on Ba4Nb2O9 by Materials Project
Ba4Nb2O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.74 Å) and six longer (3.09 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with three equivalent BaO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one BaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 17–75°. There are three shorter (2.67 Å) and three longer (2.79 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent NbO6 octahedra and corners with six equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 29°. All Ba–O bond lengths are 2.69 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent BaO6 octahedra, corners with three equivalent BaO6 pentagonal pyramids, edges with three equivalent BaO6 pentagonal pyramids, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are three shorter (1.92 Å) and three longer (2.20 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OBa3Nb2 square pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1704383
- Report Number(s):
- mp-1193166
- Country of Publication:
- United States
- Language:
- English
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