Materials Data on AlH10N2OF5 by Materials Project

doi:10.17188/1200168

Title: Materials Data on AlH10N2OF5 by Materials Project

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Abstract

(NH4)2AlF5H2O crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of eight ammonium molecules and two AlF5H2O ribbons oriented in the (1, 0, 0) direction. In each AlF5H2O ribbon, Al3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Al–O bond length is 1.92 Å. There are a spread of Al–F bond distances ranging from 1.81–1.86 Å. H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.54 Å. O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-24618

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; AlH10N2OF5; Al-F-H-N-O

OSTI Identifier:: 1200168

DOI:: https://doi.org/10.17188/1200168

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                    The Materials Project. Materials Data on AlH10N2OF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200168.

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                    The Materials Project. Materials Data on AlH10N2OF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200168

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                    The Materials Project. 2020.  
"Materials Data on AlH10N2OF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200168.  https://www.osti.gov/servlets/purl/1200168. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1200168,

  title        = {Materials Data on AlH10N2OF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(NH4)2AlF5H2O crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of eight ammonium molecules and two AlF5H2O ribbons oriented in the (1, 0, 0) direction. In each AlF5H2O ribbon, Al3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Al–O bond length is 1.92 Å. There are a spread of Al–F bond distances ranging from 1.81–1.86 Å. H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.54 Å. O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.},

  doi          = {10.17188/1200168},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1200168

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