U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K4Fe4(PO4)5 by Materials Project
Abstract
K4Fe4P5O20 crystallizes in the tetragonal P-42_1c 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 2.79–3.25 Å. Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.05 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 four equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO5 trigonal bipyramids. All P–O bond lengths are 1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe+2.75+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe+2.75+, and one P5+ atom. In the third O2- site, O2- is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1200063
- 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; K4Fe4(PO4)5; Fe-K-O-P
- OSTI Identifier:
- 1744437
- DOI:
- https://doi.org/10.17188/1744437
Citation Formats
The Materials Project. Materials Data on K4Fe4(PO4)5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1744437.
The Materials Project. Materials Data on K4Fe4(PO4)5 by Materials Project. United States. doi:https://doi.org/10.17188/1744437
The Materials Project. 2020.
"Materials Data on K4Fe4(PO4)5 by Materials Project". United States. doi:https://doi.org/10.17188/1744437. https://www.osti.gov/servlets/purl/1744437. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744437,
title = {Materials Data on K4Fe4(PO4)5 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Fe4P5O20 crystallizes in the tetragonal P-42_1c 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 2.79–3.25 Å. Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.05 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 four equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO5 trigonal bipyramids. All P–O bond lengths are 1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe+2.75+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe+2.75+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe+2.75+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Fe+2.75+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe+2.75+, and one P5+ atom.},
doi = {10.17188/1744437},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}