U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FePH4NO4F by Materials Project
Abstract
NH4FePO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of eight ammonium molecules and one FePO4F framework. In the FePO4F framework, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. There is one shorter (1.98 Å) and one longer (2.01 Å) Fe–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-541423
- 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; FePH4NO4F; F-Fe-H-N-O-P
- OSTI Identifier:
- 1265103
- DOI:
- https://doi.org/10.17188/1265103
Citation Formats
The Materials Project. Materials Data on FePH4NO4F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1265103.
The Materials Project. Materials Data on FePH4NO4F by Materials Project. United States. doi:https://doi.org/10.17188/1265103
The Materials Project. 2020.
"Materials Data on FePH4NO4F by Materials Project". United States. doi:https://doi.org/10.17188/1265103. https://www.osti.gov/servlets/purl/1265103. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1265103,
title = {Materials Data on FePH4NO4F by Materials Project},
author = {The Materials Project},
abstractNote = {NH4FePO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of eight ammonium molecules and one FePO4F framework. In the FePO4F framework, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. There is one shorter (1.98 Å) and one longer (2.01 Å) Fe–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe3+ atoms.},
doi = {10.17188/1265103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}