Materials Data on FeH8N2F5 by Materials Project

doi:10.17188/1749535

Title: Materials Data on FeH8N2F5 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

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

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                    The Materials Project. Materials Data on FeH8N2F5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749535.

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                    The Materials Project. Materials Data on FeH8N2F5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749535

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1749535

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