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Title: Materials Data on AlH8N2O2F5 by Materials Project

Abstract

AlN2H8O2F5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Al–F bond distances ranging from 1.82–1.86 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 10°. There is two shorter (1.81 Å) and four longer (1.84 Å) Al–F bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. In the second N1- site, N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. The N–O bond length is 1.42 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom.more » In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.55 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.60 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eighth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one N1- and one F1- atom. The H–F bond length is 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one N1- and one H1+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 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 bent 120 degrees geometry to one Al3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1200764
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; AlH8N2O2F5; Al-F-H-N-O
OSTI Identifier:
1652035
DOI:
https://doi.org/10.17188/1652035

Citation Formats

The Materials Project. Materials Data on AlH8N2O2F5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652035.
The Materials Project. Materials Data on AlH8N2O2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1652035
The Materials Project. 2019. "Materials Data on AlH8N2O2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1652035. https://www.osti.gov/servlets/purl/1652035. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652035,
title = {Materials Data on AlH8N2O2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {AlN2H8O2F5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Al–F bond distances ranging from 1.82–1.86 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 10°. There is two shorter (1.81 Å) and four longer (1.84 Å) Al–F bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. In the second N1- site, N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. The N–O bond length is 1.42 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.55 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.60 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eighth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one N1- and one F1- atom. The H–F bond length is 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one N1- and one H1+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 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 bent 120 degrees geometry to one Al3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.},
doi = {10.17188/1652035},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}