U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe3Sb(PO4)6 by Materials Project
Abstract
Fe3Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. All Fe–O bond lengths are 1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. All Fe–O bond lengths are 1.99 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. All Fe–O bond lengths are 1.99 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. All Sb–O bond lengths are 1.98 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There is three shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-775128
- 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; Fe3Sb(PO4)6; Fe-O-P-Sb
- OSTI Identifier:
- 1302799
- DOI:
- https://doi.org/10.17188/1302799
Citation Formats
The Materials Project. Materials Data on Fe3Sb(PO4)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1302799.
The Materials Project. Materials Data on Fe3Sb(PO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1302799
The Materials Project. 2020.
"Materials Data on Fe3Sb(PO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1302799. https://www.osti.gov/servlets/purl/1302799. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1302799,
title = {Materials Data on Fe3Sb(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. All Fe–O bond lengths are 1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. All Fe–O bond lengths are 1.99 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. All Fe–O bond lengths are 1.99 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. All Sb–O bond lengths are 1.98 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There is three shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There is three shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. There are eight 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 bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sb and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sb and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.},
doi = {10.17188/1302799},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}