U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe5(P3O11)2 by Materials Project
Abstract
Fe5(P3O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Fe–O bond distances ranging from 1.97–2.45 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.49 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are amore »
- Publication Date:
- Other Number(s):
- mp-31872
- 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; Fe5(P3O11)2; crystal structure
- OSTI Identifier:
- 1205951
- DOI:
- https://doi.org/10.17188/1205951
Citation Formats
Materials Data on Fe5(P3O11)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1205951.
Materials Data on Fe5(P3O11)2 by Materials Project. United States. doi:https://doi.org/10.17188/1205951
2020.
"Materials Data on Fe5(P3O11)2 by Materials Project". United States. doi:https://doi.org/10.17188/1205951. https://www.osti.gov/servlets/purl/1205951. Pub date:Mon Aug 03 04:00:00 UTC 2020
@article{osti_1205951,
title = {Materials Data on Fe5(P3O11)2 by Materials Project},
abstractNote = {Fe5(P3O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Fe–O bond distances ranging from 1.97–2.45 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.49 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.80+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.80+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.80+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.80+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.80+ and one P5+ atom.},
doi = {10.17188/1205951},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 04:00:00 UTC 2020},
month = {Mon Aug 03 04:00:00 UTC 2020}
}