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Title: Materials Data on Al13Si5ClO38 by Materials Project

Abstract

(Al13Si5O38)2Cl2 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Al13Si5O38 framework. In the Al13Si5O38 framework, there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of Al–O bond distances ranging from 1.79–1.96 Å. In the second Al site, Al is bonded to four equivalent O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Al–O bond lengths are 1.83 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four equivalent O atoms tomore » form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the second O site, O is bonded to four Al atoms to form distorted corner-sharing OAl4 tetrahedra. In the third O site, O is bonded in a linear geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms.« less

Publication Date:
Other Number(s):
mp-1198152
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; Al13Si5ClO38; Al-Cl-O-Si
OSTI Identifier:
1727171
DOI:
https://doi.org/10.17188/1727171

Citation Formats

The Materials Project. Materials Data on Al13Si5ClO38 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727171.
The Materials Project. Materials Data on Al13Si5ClO38 by Materials Project. United States. doi:https://doi.org/10.17188/1727171
The Materials Project. 2020. "Materials Data on Al13Si5ClO38 by Materials Project". United States. doi:https://doi.org/10.17188/1727171. https://www.osti.gov/servlets/purl/1727171. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1727171,
title = {Materials Data on Al13Si5ClO38 by Materials Project},
author = {The Materials Project},
abstractNote = {(Al13Si5O38)2Cl2 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Al13Si5O38 framework. In the Al13Si5O38 framework, there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of Al–O bond distances ranging from 1.79–1.96 Å. In the second Al site, Al is bonded to four equivalent O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Al–O bond lengths are 1.83 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four equivalent O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the second O site, O is bonded to four Al atoms to form distorted corner-sharing OAl4 tetrahedra. In the third O site, O is bonded in a linear geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms.},
doi = {10.17188/1727171},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}