U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe4(PO4)3 by Materials Project
Abstract
Fe4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.76 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Fe+2.25+ and one P5+ atom. Inmore »
- Publication Date:
- Other Number(s):
- mp-704185
- 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; Fe4(PO4)3; crystal structure
- OSTI Identifier:
- 1285678
- DOI:
- https://doi.org/10.17188/1285678
Citation Formats
Materials Data on Fe4(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285678.
Materials Data on Fe4(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1285678
2020.
"Materials Data on Fe4(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1285678. https://www.osti.gov/servlets/purl/1285678. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1285678,
title = {Materials Data on Fe4(PO4)3 by Materials Project},
abstractNote = {Fe4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.76 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Fe+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Fe+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Fe+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.25+ and one P5+ atom.},
doi = {10.17188/1285678},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}