U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe3(PO8)2 by Materials Project
Abstract
Fe3(PO8)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are two shorter (1.90 Å) and four longer (2.11 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to onemore »
- Publication Date:
- Other Number(s):
- mp-1181400
- 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; Fe-O-P; Fe3(PO8)2; crystal structure
- OSTI Identifier:
- 1699935
- DOI:
- https://doi.org/10.17188/1699935
Citation Formats
Materials Data on Fe3(PO8)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699935.
Materials Data on Fe3(PO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1699935
2020.
"Materials Data on Fe3(PO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1699935. https://www.osti.gov/servlets/purl/1699935. Pub date:Mon May 04 04:00:00 UTC 2020
@article{osti_1699935,
title = {Materials Data on Fe3(PO8)2 by Materials Project},
abstractNote = {Fe3(PO8)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are two shorter (1.90 Å) and four longer (2.11 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a water-like geometry to one Fe and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom.},
doi = {10.17188/1699935},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}