U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KBaFe2(PO4)3 by Materials Project
Abstract
KBaFe2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.19 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.02 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.03 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.05 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, onemore »
- Publication Date:
- Other Number(s):
- mp-743573
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Fe-K-O-P; KBaFe2(PO4)3; crystal structure
- OSTI Identifier:
- 1288003
- DOI:
- https://doi.org/10.17188/1288003
Citation Formats
Materials Data on KBaFe2(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288003.
Materials Data on KBaFe2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1288003
2020.
"Materials Data on KBaFe2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1288003. https://www.osti.gov/servlets/purl/1288003. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1288003,
title = {Materials Data on KBaFe2(PO4)3 by Materials Project},
abstractNote = {KBaFe2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.19 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.02 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.03 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.05 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Fe3+, and one P5+ atom.},
doi = {10.17188/1288003},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}