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Title: Materials Data on RbAl6H20N5F24 by Materials Project

Abstract

RbAl2HF9Al2HF8Al2HF6(NH)2(NH4)3H2HF crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two ammonia molecules; three ammonium molecules; one hydrofluoric acid molecule; one hydrogen molecule; one Al2HF6 sheet oriented in the (0, 0, 1) direction; one Al2HF8 sheet oriented in the (0, 0, 1) direction; and one RbAl2HF9 sheet oriented in the (0, 0, 1) direction. In the Al2HF6 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Al–F bond distances ranging from 1.67–1.89 Å. In the second Al3+ site, Al3+ is bonded in a distorted octahedral geometry to one H1+ and five F1- atoms. The Al–H bond length is 1.56 Å. There are a spread of Al–F bond distances ranging from 1.77–2.25 Å. H1+ is bonded in a single-bond geometry to one Al3+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry tomore » two Al3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the Al2HF8 sheet, 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 octahedra tilt angles range from 6–9°. There are a spread of Al–F bond distances ranging from 1.71–2.02 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Al–F bond distances ranging from 1.70–2.01 Å. H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.97 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the RbAl2HF9 sheet, Rb1+ is bonded in a 1-coordinate geometry to one F1- atom. The Rb–F bond length is 2.63 Å. 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 octahedra tilt angles range from 5–8°. There are a spread of Al–F bond distances ranging from 1.72–1.98 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Al–F bond distances ranging from 1.72–1.89 Å. H1+ is bonded in a linear geometry to two F1- atoms. Both H–F bond lengths are 1.13 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ 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 distorted single-bond geometry to one Rb1+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-695079
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; RbAl6H20N5F24; Al-F-H-N-Rb
OSTI Identifier:
1284780
DOI:
https://doi.org/10.17188/1284780

Citation Formats

The Materials Project. Materials Data on RbAl6H20N5F24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284780.
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The Materials Project. Materials Data on RbAl6H20N5F24 by Materials Project. United States. doi:https://doi.org/10.17188/1284780
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The Materials Project. 2020. "Materials Data on RbAl6H20N5F24 by Materials Project". United States. doi:https://doi.org/10.17188/1284780. https://www.osti.gov/servlets/purl/1284780. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1284780,
title = {Materials Data on RbAl6H20N5F24 by Materials Project},
author = {The Materials Project},
abstractNote = {RbAl2HF9Al2HF8Al2HF6(NH)2(NH4)3H2HF crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two ammonia molecules; three ammonium molecules; one hydrofluoric acid molecule; one hydrogen molecule; one Al2HF6 sheet oriented in the (0, 0, 1) direction; one Al2HF8 sheet oriented in the (0, 0, 1) direction; and one RbAl2HF9 sheet oriented in the (0, 0, 1) direction. In the Al2HF6 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Al–F bond distances ranging from 1.67–1.89 Å. In the second Al3+ site, Al3+ is bonded in a distorted octahedral geometry to one H1+ and five F1- atoms. The Al–H bond length is 1.56 Å. There are a spread of Al–F bond distances ranging from 1.77–2.25 Å. H1+ is bonded in a single-bond geometry to one Al3+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the Al2HF8 sheet, 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 octahedra tilt angles range from 6–9°. There are a spread of Al–F bond distances ranging from 1.71–2.02 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Al–F bond distances ranging from 1.70–2.01 Å. H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.97 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the RbAl2HF9 sheet, Rb1+ is bonded in a 1-coordinate geometry to one F1- atom. The Rb–F bond length is 2.63 Å. 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 octahedra tilt angles range from 5–8°. There are a spread of Al–F bond distances ranging from 1.72–1.98 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Al–F bond distances ranging from 1.72–1.89 Å. H1+ is bonded in a linear geometry to two F1- atoms. Both H–F bond lengths are 1.13 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ 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 distorted single-bond geometry to one Rb1+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms.},
doi = {10.17188/1284780},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1284780
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