U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na5Zr4Si3(PO8)3 by Materials Project
Abstract
Na5Zr4Si3(PO8)3 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 distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.77 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.81 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.20 Å) Zr–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-686583
- 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; Na5Zr4Si3(PO8)3; Na-O-P-Si-Zr
- OSTI Identifier:
- 1284355
- DOI:
- https://doi.org/10.17188/1284355
Citation Formats
The Materials Project. Materials Data on Na5Zr4Si3(PO8)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284355.
The Materials Project. Materials Data on Na5Zr4Si3(PO8)3 by Materials Project. United States. doi:https://doi.org/10.17188/1284355
The Materials Project. 2020.
"Materials Data on Na5Zr4Si3(PO8)3 by Materials Project". United States. doi:https://doi.org/10.17188/1284355. https://www.osti.gov/servlets/purl/1284355. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1284355,
title = {Materials Data on Na5Zr4Si3(PO8)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5Zr4Si3(PO8)3 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 distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.77 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.81 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.20 Å) Zr–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom.},
doi = {10.17188/1284355},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}