DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on FeH8N2F5 by Materials Project

Abstract

(NH4)2FeF5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; and two FeNH7F5 ribbons oriented in the (0, 1, 0) direction. In each FeNH7F5 ribbon, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–F bond distances ranging from 1.87–2.07 Å. N3- is bonded in a distorted trigonal bipyramidal geometry to five H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.48 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one F1- atom. The H–H bond length is 1.04 Å. The H–F bond length is 1.13 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3-more » atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1181422
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; FeH8N2F5; F-Fe-H-N
OSTI Identifier:
1749535
DOI:
https://doi.org/10.17188/1749535

Citation Formats

The Materials Project. Materials Data on FeH8N2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749535.
The Materials Project. Materials Data on FeH8N2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1749535
The Materials Project. 2020. "Materials Data on FeH8N2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1749535. https://www.osti.gov/servlets/purl/1749535. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1749535,
title = {Materials Data on FeH8N2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {(NH4)2FeF5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; and two FeNH7F5 ribbons oriented in the (0, 1, 0) direction. In each FeNH7F5 ribbon, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–F bond distances ranging from 1.87–2.07 Å. N3- is bonded in a distorted trigonal bipyramidal geometry to five H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.48 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one F1- atom. The H–H bond length is 1.04 Å. The H–F bond length is 1.13 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom.},
doi = {10.17188/1749535},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}