U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AlZnH16N(OF)6 by Materials Project
Abstract
Zn2AlH24(O2F)6AlF6(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules; two AlF6 clusters; and one Zn2AlH24(O2F)6 sheet oriented in the (1, 0, 0) direction. In each AlF6 cluster, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.83–1.86 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the Zn2AlH24(O2F)6 sheet, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.21 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.83 Å) and two longer (1.86 Å) Al–F bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the secondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-773079
- 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; AlZnH16N(OF)6; Al-F-H-N-O-Zn
- OSTI Identifier:
- 1301584
- DOI:
- https://doi.org/10.17188/1301584
Citation Formats
The Materials Project. Materials Data on AlZnH16N(OF)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301584.
The Materials Project. Materials Data on AlZnH16N(OF)6 by Materials Project. United States. doi:https://doi.org/10.17188/1301584
The Materials Project. 2020.
"Materials Data on AlZnH16N(OF)6 by Materials Project". United States. doi:https://doi.org/10.17188/1301584. https://www.osti.gov/servlets/purl/1301584. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1301584,
title = {Materials Data on AlZnH16N(OF)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn2AlH24(O2F)6AlF6(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules; two AlF6 clusters; and one Zn2AlH24(O2F)6 sheet oriented in the (1, 0, 0) direction. In each AlF6 cluster, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.83–1.86 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the Zn2AlH24(O2F)6 sheet, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.21 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.83 Å) and two longer (1.86 Å) Al–F bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.66 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.62 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Al3+ and two H1+ atoms. 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 = {10.17188/1301584},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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