U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe3(P2O7)2 by Materials Project
Abstract
Fe3(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.19 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four FeO5 trigonal bipyramids. There are a spread of P–Omore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1101565
- 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; Fe3(P2O7)2; Fe-O-P
- OSTI Identifier:
- 1740188
- DOI:
- https://doi.org/10.17188/1740188
Citation Formats
The Materials Project. Materials Data on Fe3(P2O7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740188.
The Materials Project. Materials Data on Fe3(P2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1740188
The Materials Project. 2020.
"Materials Data on Fe3(P2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1740188. https://www.osti.gov/servlets/purl/1740188. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1740188,
title = {Materials Data on Fe3(P2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.19 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one P5+ atom.},
doi = {10.17188/1740188},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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