U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na6Nb8(PO7)5 by Materials Project
Abstract
Na6Nb8P5O35 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.64 Å) and two longer (2.70 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. There are two inequivalent Nb+4.88+ sites. In the first Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.92 Å) and three longer (2.16 Å) Nb–O bond lengths. In the second Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–40°. There are a spread of Nb–O bond distances ranging from 1.89–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-553959
- 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; Na6Nb8(PO7)5; Na-Nb-O-P
- OSTI Identifier:
- 1267659
- DOI:
- https://doi.org/10.17188/1267659
Citation Formats
The Materials Project. Materials Data on Na6Nb8(PO7)5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267659.
The Materials Project. Materials Data on Na6Nb8(PO7)5 by Materials Project. United States. doi:https://doi.org/10.17188/1267659
The Materials Project. 2020.
"Materials Data on Na6Nb8(PO7)5 by Materials Project". United States. doi:https://doi.org/10.17188/1267659. https://www.osti.gov/servlets/purl/1267659. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1267659,
title = {Materials Data on Na6Nb8(PO7)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na6Nb8P5O35 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.64 Å) and two longer (2.70 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. There are two inequivalent Nb+4.88+ sites. In the first Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.92 Å) and three longer (2.16 Å) Nb–O bond lengths. In the second Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–40°. There are a spread of Nb–O bond distances ranging from 1.89–2.12 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 three equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There is one shorter (1.51 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.88+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Nb+4.88+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Nb+4.88+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nb+4.88+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nb+4.88+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb+4.88+ atoms.},
doi = {10.17188/1267659},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}