Materials Data on Ba2NaNb5O15 by Materials Project
Ba2NaNb5O15 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.57 Å) and four longer (2.79 Å) Na–O bond lengths. Ba2+ is bonded in a 4-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.27 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and two equivalent Nb5+ 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:
- 1191496
- Report Number(s):
- mp-15983
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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