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Title: Materials Data on Al2SiO5 by Materials Project

Abstract

Al2SiO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. 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 four equivalent SiO4 tetrahedra, corners with four equivalent AlO5 trigonal bipyramids, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.11 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with four equivalent AlO6 octahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Al–O bond distances ranging from 1.83–1.91 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with four equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one Si4+ atom.more » In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4753
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; Al2SiO5; Al-O-Si
OSTI Identifier:
1208378
DOI:
10.17188/1208378

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Al2SiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208378.
Persson, Kristin, & Project, Materials. Materials Data on Al2SiO5 by Materials Project. United States. doi:10.17188/1208378.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Al2SiO5 by Materials Project". United States. doi:10.17188/1208378. https://www.osti.gov/servlets/purl/1208378. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1208378,
title = {Materials Data on Al2SiO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Al2SiO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. 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 four equivalent SiO4 tetrahedra, corners with four equivalent AlO5 trigonal bipyramids, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.11 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with four equivalent AlO6 octahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Al–O bond distances ranging from 1.83–1.91 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with four equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom.},
doi = {10.17188/1208378},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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