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Title: Materials Data on Al9Fe2(SiO6)4 by Materials Project

Abstract

Fe2Al9(SiO6)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Fe–O bond distances ranging from 1.88–2.04 Å. There are four 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 FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent AlO6 octahedra. There is two shorter (1.84 Å) and four longer (1.99 Å)more » Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Fe+2.50+ and three Al3+ atoms to form distorted corner-sharing OAl3Fe tetrahedra. In the second O2- site, O2- is bonded to one Fe+2.50+ and three Al3+ atoms to form distorted corner-sharing OAl3Fe trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Fe+2.50+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1229042
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; Al9Fe2(SiO6)4; Al-Fe-O-Si
OSTI Identifier:
1672516
DOI:
https://doi.org/10.17188/1672516

Citation Formats

The Materials Project. Materials Data on Al9Fe2(SiO6)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672516.
The Materials Project. Materials Data on Al9Fe2(SiO6)4 by Materials Project. United States. doi:https://doi.org/10.17188/1672516
The Materials Project. 2020. "Materials Data on Al9Fe2(SiO6)4 by Materials Project". United States. doi:https://doi.org/10.17188/1672516. https://www.osti.gov/servlets/purl/1672516. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1672516,
title = {Materials Data on Al9Fe2(SiO6)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2Al9(SiO6)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Fe–O bond distances ranging from 1.88–2.04 Å. There are four 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 FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent AlO6 octahedra. There is two shorter (1.84 Å) and four longer (1.99 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Fe+2.50+ and three Al3+ atoms to form distorted corner-sharing OAl3Fe tetrahedra. In the second O2- site, O2- is bonded to one Fe+2.50+ and three Al3+ atoms to form distorted corner-sharing OAl3Fe trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Fe+2.50+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom.},
doi = {10.17188/1672516},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}