Materials Data on Fe3P2PbO14 by Materials Project
Abstract
Fe3PbP2O14 crystallizes in the triclinic P-1 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 four FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Fe–O bond distances ranging from 1.85–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent PbO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Fe–O bond distances ranging from 1.90–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Fe–O bond distances ranging from 1.84–2.12 Å. Pb is bonded to six O atoms to form distorted PbO6 octahedra that share corners with two equivalent FeO6more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1188752
- 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; Fe3P2PbO14; Fe-O-P-Pb
- OSTI Identifier:
- 1731814
- DOI:
- https://doi.org/10.17188/1731814
Citation Formats
The Materials Project. Materials Data on Fe3P2PbO14 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1731814.
The Materials Project. Materials Data on Fe3P2PbO14 by Materials Project. United States. doi:https://doi.org/10.17188/1731814
The Materials Project. 2020.
"Materials Data on Fe3P2PbO14 by Materials Project". United States. doi:https://doi.org/10.17188/1731814. https://www.osti.gov/servlets/purl/1731814. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1731814,
title = {Materials Data on Fe3P2PbO14 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3PbP2O14 crystallizes in the triclinic P-1 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 four FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Fe–O bond distances ranging from 1.85–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent PbO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Fe–O bond distances ranging from 1.90–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Fe–O bond distances ranging from 1.84–2.12 Å. Pb is bonded to six O atoms to form distorted PbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Pb–O bond distances ranging from 2.06–2.49 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Fe, one Pb, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Fe, one Pb, and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one Pb atom.},
doi = {10.17188/1731814},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}