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Title: Materials Data on Al2Si(O2F)2 by Materials Project

Abstract

Al2Si(O2F)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO4F2 octahedra. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. There is one shorter (1.81 Å) and one longer (1.82 Å) Al–F bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. All Si–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent 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 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+more » atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6280
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; Al2Si(O2F)2; Al-F-O-Si
OSTI Identifier:
1278900
DOI:
10.17188/1278900

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Al2Si(O2F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278900.
Persson, Kristin, & Project, Materials. Materials Data on Al2Si(O2F)2 by Materials Project. United States. doi:10.17188/1278900.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Al2Si(O2F)2 by Materials Project". United States. doi:10.17188/1278900. https://www.osti.gov/servlets/purl/1278900. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1278900,
title = {Materials Data on Al2Si(O2F)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Al2Si(O2F)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO4F2 octahedra. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. There is one shorter (1.81 Å) and one longer (1.82 Å) Al–F bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. All Si–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent 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 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.},
doi = {10.17188/1278900},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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