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Title: Materials Data on AlH12(OF)5 by Materials Project

Abstract

(H2)2Al2H13(O3F4)2H2O2H3O2(HF)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two hydrofluoric acid molecules; two hydrogen molecules; two water molecules; one water water molecule; and one Al2H13(O3F4)2 ribbon oriented in the (1, 0, 0) direction. In the Al2H13(O3F4)2 ribbon, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing AlOF4 trigonal bipyramids. The Al–O bond length is 1.85 Å. There are a spread of Al–F bond distances ranging from 1.69–1.90 Å. In the second Al3+ site, Al3+ is bonded to one O2- and four F1- atoms to form corner-sharing AlOF4 trigonal bipyramids. The Al–O bond length is 1.86 Å. There are a spread of Al–F bond distances ranging from 1.69–1.86 Å. There are thirteen 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 0.97 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. Themore » H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the seventh 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 eighth H1+ site, H1+ is bonded in a 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 ninth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.10 Å. The H–F bond length is 1.29 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.05 Å. The H–F bond length is 1.41 Å. In the eleventh H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.25 Å. The H–F bond length is 1.12 Å. In the twelfth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.13 Å. The H–F bond length is 1.25 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ 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 single-bond geometry to one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Al3+ and one H1+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-721369
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; AlH12(OF)5; Al-F-H-O
OSTI Identifier:
1287362
DOI:
10.17188/1287362

Citation Formats

The Materials Project. Materials Data on AlH12(OF)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287362.
The Materials Project. Materials Data on AlH12(OF)5 by Materials Project. United States. doi:10.17188/1287362.
The Materials Project. 2020. "Materials Data on AlH12(OF)5 by Materials Project". United States. doi:10.17188/1287362. https://www.osti.gov/servlets/purl/1287362. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287362,
title = {Materials Data on AlH12(OF)5 by Materials Project},
author = {The Materials Project},
abstractNote = {(H2)2Al2H13(O3F4)2H2O2H3O2(HF)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two hydrofluoric acid molecules; two hydrogen molecules; two water molecules; one water water molecule; and one Al2H13(O3F4)2 ribbon oriented in the (1, 0, 0) direction. In the Al2H13(O3F4)2 ribbon, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing AlOF4 trigonal bipyramids. The Al–O bond length is 1.85 Å. There are a spread of Al–F bond distances ranging from 1.69–1.90 Å. In the second Al3+ site, Al3+ is bonded to one O2- and four F1- atoms to form corner-sharing AlOF4 trigonal bipyramids. The Al–O bond length is 1.86 Å. There are a spread of Al–F bond distances ranging from 1.69–1.86 Å. There are thirteen 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 0.97 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the seventh 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 eighth H1+ site, H1+ is bonded in a 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 ninth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.10 Å. The H–F bond length is 1.29 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.05 Å. The H–F bond length is 1.41 Å. In the eleventh H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.25 Å. The H–F bond length is 1.12 Å. In the twelfth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.13 Å. The H–F bond length is 1.25 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ 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 single-bond geometry to one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Al3+ and one H1+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.},
doi = {10.17188/1287362},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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