U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FeP2O9 by Materials Project
Abstract
FeP2O9 crystallizes in the monoclinic Cc 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 three PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.76–1.94 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.03 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.04 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt anglesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1205225
- 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; FeP2O9; Fe-O-P
- OSTI Identifier:
- 1737956
- DOI:
- https://doi.org/10.17188/1737956
Citation Formats
The Materials Project. Materials Data on FeP2O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1737956.
The Materials Project. Materials Data on FeP2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1737956
The Materials Project. 2020.
"Materials Data on FeP2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1737956. https://www.osti.gov/servlets/purl/1737956. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1737956,
title = {Materials Data on FeP2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {FeP2O9 crystallizes in the monoclinic Cc 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 three PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.76–1.94 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.03 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.04 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twenty-seven 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 bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees 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 150 degrees geometry to one Fe and one P atom. 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 single-bond geometry to one P atom. In the ninth O site, O is bonded in a single-bond geometry to one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a single-bond geometry to one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one P atom. In the eighteenth O site, O is bonded in a single-bond geometry to one P atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the twenty-second O site, O is bonded in a single-bond geometry to one P atom. In the twenty-third O site, O is bonded in a single-bond geometry to one P atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one P atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one Fe atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Fe atom.},
doi = {10.17188/1737956},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.