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Title: Materials Data on Al6H16C5(Cl2O)6 by Materials Project

Abstract

(AlCH3OCl2)3Al3C2H7(OCl2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Al3C2H7(OCl2)3 clusters and two AlCH3OCl2 clusters. In each Al3C2H7(OCl2)3 cluster, there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to two O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share corners with two AlCl2O2 tetrahedra and corners with two CH3O tetrahedra. There is one shorter (1.83 Å) and one longer (1.84 Å) Al–O bond length. Both Al–Cl bond lengths are 2.12 Å. In the second Al3+ site, Al3+ is bonded to two O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share a cornercorner with one CH3O tetrahedra and corners with two AlCl2O2 tetrahedra. There is one shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. There are one shorter (2.11 Å) and one longer (2.12 Å) Al–Cl bond lengths. In the third Al3+ site, Al3+ is bonded to two O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share a cornercorner with one CH3O tetrahedra and corners with two AlCl2O2 tetrahedra. There is one shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. Both Al–Cl bond lengths are 2.12 Å.more » There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two AlCl2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.48 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two AlCl2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.48 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one C2- atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one C2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each AlCH3OCl2 cluster, there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to two O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share corners with two AlCl2O2 tetrahedra and corners with two CH3O tetrahedra. Both Al–O bond lengths are 1.83 Å. Both Al–Cl bond lengths are 2.12 Å. In the second Al3+ site, Al3+ is bonded to two O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share corners with two AlCl2O2 tetrahedra and corners with two CH3O tetrahedra. Both Al–O bond lengths are 1.83 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Al–Cl bond lengths. In the third Al3+ site, Al3+ is bonded to two O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share corners with two AlCl2O2 tetrahedra and corners with two CH3O tetrahedra. Both Al–O bond lengths are 1.82 Å. There are one shorter (2.10 Å) and one longer (2.15 Å) Al–Cl bond lengths. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two AlCl2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.49 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two AlCl2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.48 Å. In the third C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two AlCl2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.48 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one C2- atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one C2- atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one C2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-775365
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; Al6H16C5(Cl2O)6; Al-C-Cl-H-O
OSTI Identifier:
1303093
DOI:
10.17188/1303093

Citation Formats

The Materials Project. Materials Data on Al6H16C5(Cl2O)6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1303093.
The Materials Project. Materials Data on Al6H16C5(Cl2O)6 by Materials Project. United States. doi:10.17188/1303093.
The Materials Project. 2017. "Materials Data on Al6H16C5(Cl2O)6 by Materials Project". United States. doi:10.17188/1303093. https://www.osti.gov/servlets/purl/1303093. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1303093,
title = {Materials Data on Al6H16C5(Cl2O)6 by Materials Project},
author = {The Materials Project},
abstractNote = {(AlCH3OCl2)3Al3C2H7(OCl2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Al3C2H7(OCl2)3 clusters and two AlCH3OCl2 clusters. In each Al3C2H7(OCl2)3 cluster, there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to two O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share corners with two AlCl2O2 tetrahedra and corners with two CH3O tetrahedra. There is one shorter (1.83 Å) and one longer (1.84 Å) Al–O bond length. Both Al–Cl bond lengths are 2.12 Å. In the second Al3+ site, Al3+ is bonded to two O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share a cornercorner with one CH3O tetrahedra and corners with two AlCl2O2 tetrahedra. There is one shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. There are one shorter (2.11 Å) and one longer (2.12 Å) Al–Cl bond lengths. In the third Al3+ site, Al3+ is bonded to two O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share a cornercorner with one CH3O tetrahedra and corners with two AlCl2O2 tetrahedra. There is one shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. Both Al–Cl bond lengths are 2.12 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two AlCl2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.48 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two AlCl2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.48 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one C2- atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one C2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each AlCH3OCl2 cluster, there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to two O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share corners with two AlCl2O2 tetrahedra and corners with two CH3O tetrahedra. Both Al–O bond lengths are 1.83 Å. Both Al–Cl bond lengths are 2.12 Å. In the second Al3+ site, Al3+ is bonded to two O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share corners with two AlCl2O2 tetrahedra and corners with two CH3O tetrahedra. Both Al–O bond lengths are 1.83 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Al–Cl bond lengths. In the third Al3+ site, Al3+ is bonded to two O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share corners with two AlCl2O2 tetrahedra and corners with two CH3O tetrahedra. Both Al–O bond lengths are 1.82 Å. There are one shorter (2.10 Å) and one longer (2.15 Å) Al–Cl bond lengths. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two AlCl2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.49 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two AlCl2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.48 Å. In the third C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two AlCl2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.48 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one C2- atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one C2- atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one C2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.},
doi = {10.17188/1303093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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