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Title: Materials Data on Al8SiO14 by Materials Project

Abstract

Al8SiO14 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with six AlO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.31 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Al–O bond distances ranging from 1.74–1.98 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°.more » There are a spread of Al–O bond distances ranging from 1.74–1.87 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with six AlO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Al–O bond distances ranging from 1.70–1.88 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Al–O bond distances ranging from 1.75–1.82 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, corners with two AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Al3+ and two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228858
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; Al8SiO14; Al-O-Si
OSTI Identifier:
1733122
DOI:
https://doi.org/10.17188/1733122

Citation Formats

The Materials Project. Materials Data on Al8SiO14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1733122.
The Materials Project. Materials Data on Al8SiO14 by Materials Project. United States. doi:https://doi.org/10.17188/1733122
The Materials Project. 2020. "Materials Data on Al8SiO14 by Materials Project". United States. doi:https://doi.org/10.17188/1733122. https://www.osti.gov/servlets/purl/1733122. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1733122,
title = {Materials Data on Al8SiO14 by Materials Project},
author = {The Materials Project},
abstractNote = {Al8SiO14 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with six AlO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.31 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Al–O bond distances ranging from 1.74–1.98 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Al–O bond distances ranging from 1.74–1.87 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with six AlO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Al–O bond distances ranging from 1.70–1.88 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Al–O bond distances ranging from 1.75–1.82 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, corners with two AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Al3+ and two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.},
doi = {10.17188/1733122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}