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Title: Materials Data on Al13Si5H18ClO38 by Materials Project

Abstract

(Al13Si5(H9O19)2)2Cl2 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Al13Si5(H9O19)2 framework. In the Al13Si5(H9O19)2 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- 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 36–39°. There are a spread of Al–O bond distances ranging from 1.82–1.97 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Al–O bond lengths are 1.82 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- 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 48°. There is three shorter (1.65 Å) and one longer (1.69 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms tomore » form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are two 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-706657
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; Al13Si5H18ClO38; Al-Cl-H-O-Si
OSTI Identifier:
1286247
DOI:
https://doi.org/10.17188/1286247

Citation Formats

The Materials Project. Materials Data on Al13Si5H18ClO38 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286247.
The Materials Project. Materials Data on Al13Si5H18ClO38 by Materials Project. United States. doi:https://doi.org/10.17188/1286247
The Materials Project. 2020. "Materials Data on Al13Si5H18ClO38 by Materials Project". United States. doi:https://doi.org/10.17188/1286247. https://www.osti.gov/servlets/purl/1286247. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1286247,
title = {Materials Data on Al13Si5H18ClO38 by Materials Project},
author = {The Materials Project},
abstractNote = {(Al13Si5(H9O19)2)2Cl2 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Al13Si5(H9O19)2 framework. In the Al13Si5(H9O19)2 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- 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 36–39°. There are a spread of Al–O bond distances ranging from 1.82–1.97 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Al–O bond lengths are 1.82 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- 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 48°. There is three shorter (1.65 Å) and one longer (1.69 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are two 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom.},
doi = {10.17188/1286247},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}