U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FeAsNO4F by Materials Project
Abstract
(Fe2As2O7F2)2N2(NO)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four nitroxyl molecules, and one Fe2As2O7F2 framework. In the Fe2As2O7F2 framework, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three O2- and two F1- atoms to form FeO3F2 trigonal bipyramids that share corners with two equivalent FeO4F2 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. There is one shorter (1.91 Å) and one longer (1.98 Å) Fe–F bond length. 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 AsO4 tetrahedra and corners with two equivalent FeO3F2 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There is one shorter (1.97 Å) and one longer (2.01 Å) Fe–F bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent FeO4F2 octahedra and corners with two equivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1200003
- 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; FeAsNO4F; As-F-Fe-N-O
- OSTI Identifier:
- 1758107
- DOI:
- https://doi.org/10.17188/1758107
Citation Formats
The Materials Project. Materials Data on FeAsNO4F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1758107.
The Materials Project. Materials Data on FeAsNO4F by Materials Project. United States. doi:https://doi.org/10.17188/1758107
The Materials Project. 2020.
"Materials Data on FeAsNO4F by Materials Project". United States. doi:https://doi.org/10.17188/1758107. https://www.osti.gov/servlets/purl/1758107. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758107,
title = {Materials Data on FeAsNO4F by Materials Project},
author = {The Materials Project},
abstractNote = {(Fe2As2O7F2)2N2(NO)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four nitroxyl molecules, and one Fe2As2O7F2 framework. In the Fe2As2O7F2 framework, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three O2- and two F1- atoms to form FeO3F2 trigonal bipyramids that share corners with two equivalent FeO4F2 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. There is one shorter (1.91 Å) and one longer (1.98 Å) Fe–F bond length. 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 AsO4 tetrahedra and corners with two equivalent FeO3F2 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There is one shorter (1.97 Å) and one longer (2.01 Å) Fe–F bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent FeO4F2 octahedra and corners with two equivalent FeO3F2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one As5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe3+ atoms.},
doi = {10.17188/1758107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}