Materials Data on Ba2NaNb5O15 by Materials Project
Abstract
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. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-15983
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ba2NaNb5O15; Ba-Na-Nb-O
- OSTI Identifier:
- 1191496
- DOI:
- https://doi.org/10.17188/1191496
Citation Formats
The Materials Project. Materials Data on Ba2NaNb5O15 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191496.
The Materials Project. Materials Data on Ba2NaNb5O15 by Materials Project. United States. doi:https://doi.org/10.17188/1191496
The Materials Project. 2020.
"Materials Data on Ba2NaNb5O15 by Materials Project". United States. doi:https://doi.org/10.17188/1191496. https://www.osti.gov/servlets/purl/1191496. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1191496,
title = {Materials Data on Ba2NaNb5O15 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1191496},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}