Materials Data on Fe(PO3)4 by Materials Project
Fe(PO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are five shorter (2.03 Å) and one longer (2.04 Å) Fe–O bond lengths. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.59 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–40°. There is two shorter (1.50 Å) and two longer (1.61 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 single-bond geometry to one P atom. In the fourth O site, O is bonded in a linear geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two P atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1263652
- Report Number(s):
- mp-540054
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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