U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe2B(PO4)3 by Materials Project
Abstract
Fe2BP3O12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.95 Å) and three longer (2.13 Å) Fe–O bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1197728
- 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; Fe2B(PO4)3; B-Fe-O-P
- OSTI Identifier:
- 1691138
- DOI:
- https://doi.org/10.17188/1691138
Citation Formats
The Materials Project. Materials Data on Fe2B(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1691138.
The Materials Project. Materials Data on Fe2B(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1691138
The Materials Project. 2020.
"Materials Data on Fe2B(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1691138. https://www.osti.gov/servlets/purl/1691138. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1691138,
title = {Materials Data on Fe2B(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2BP3O12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.95 Å) and three longer (2.13 Å) Fe–O bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom.},
doi = {10.17188/1691138},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}