U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3Nb2(P2O9)2 by Materials Project
Abstract
Ba3Nb2P4O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.31 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.29 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. Theremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-554886
- 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; Ba3Nb2(P2O9)2; Ba-Nb-O-P
- OSTI Identifier:
- 1268216
- DOI:
- https://doi.org/10.17188/1268216
Citation Formats
The Materials Project. Materials Data on Ba3Nb2(P2O9)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268216.
The Materials Project. Materials Data on Ba3Nb2(P2O9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1268216
The Materials Project. 2020.
"Materials Data on Ba3Nb2(P2O9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1268216. https://www.osti.gov/servlets/purl/1268216. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1268216,
title = {Materials Data on Ba3Nb2(P2O9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Nb2P4O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.31 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.29 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Nb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Nb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom.},
doi = {10.17188/1268216},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 24 00:00:00 EDT 2020},
month = {Fri Jul 24 00:00:00 EDT 2020}
}