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

Abstract

AlH10O4F5H2O crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two water molecules and one AlH10O4F5 framework. In the AlH10O4F5 framework, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Al–F bond distances ranging from 1.81–1.88 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.54 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.52 Å. In the fourth 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 1.61 Å. In the fifthmore » H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth 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 seventh 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 1.61 Å. In the eighth 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 1.58 Å. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.22 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three 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 trigonal non-coplanar geometry to three H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Al3+ and one H1+ 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 trigonal planar geometry to one Al3+ and two H1+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1228800
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:
1724867
DOI:
https://doi.org/10.17188/1724867

Citation Formats

The Materials Project. Materials Data on AlH12(OF)5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1724867.
The Materials Project. Materials Data on AlH12(OF)5 by Materials Project. United States. doi:https://doi.org/10.17188/1724867
The Materials Project. 2019. "Materials Data on AlH12(OF)5 by Materials Project". United States. doi:https://doi.org/10.17188/1724867. https://www.osti.gov/servlets/purl/1724867. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1724867,
title = {Materials Data on AlH12(OF)5 by Materials Project},
author = {The Materials Project},
abstractNote = {AlH10O4F5H2O crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two water molecules and one AlH10O4F5 framework. In the AlH10O4F5 framework, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Al–F bond distances ranging from 1.81–1.88 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.54 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.52 Å. In the fourth 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 1.61 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth 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 seventh 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 1.61 Å. In the eighth 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 1.58 Å. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.22 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three 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 trigonal non-coplanar geometry to three H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Al3+ and one H1+ 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 trigonal planar geometry to one Al3+ and two H1+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms.},
doi = {10.17188/1724867},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}