U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaFe2(PO4)2 by Materials Project
Abstract
NaFe2(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.67 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.48 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Fe–O bond distances ranging from 1.88–1.94 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 a cornercorner with one NaO6 octahedra, corners with two equivalent FeO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1210447
- 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; NaFe2(PO4)2; Fe-Na-O-P
- OSTI Identifier:
- 1733612
- DOI:
- https://doi.org/10.17188/1733612
Citation Formats
The Materials Project. Materials Data on NaFe2(PO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1733612.
The Materials Project. Materials Data on NaFe2(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1733612
The Materials Project. 2020.
"Materials Data on NaFe2(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1733612. https://www.osti.gov/servlets/purl/1733612. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1733612,
title = {Materials Data on NaFe2(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaFe2(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.67 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.48 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Fe–O bond distances ranging from 1.88–1.94 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 a cornercorner with one NaO6 octahedra, corners with two equivalent FeO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Fe+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe+2.50+, and one P5+ atom.},
doi = {10.17188/1733612},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}