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Title: Materials Data on Al4Fe(SiO6)2 by Materials Project

Abstract

FeAl4(SiO6)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is two shorter (1.87 Å) and two longer (1.99 Å) Fe–O bond length. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O 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 Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are five inequivalent O sites. In themore » first O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the fourth O site, O is bonded to one Fe and three Al atoms to form distorted corner-sharing OAl3Fe trigonal pyramids. In the fifth O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Al atoms.« less

Publication Date:
Other Number(s):
mp-1197460
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; Al4Fe(SiO6)2; Al-Fe-O-Si
OSTI Identifier:
1726842
DOI:
https://doi.org/10.17188/1726842

Citation Formats

The Materials Project. Materials Data on Al4Fe(SiO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726842.
The Materials Project. Materials Data on Al4Fe(SiO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1726842
The Materials Project. 2020. "Materials Data on Al4Fe(SiO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1726842. https://www.osti.gov/servlets/purl/1726842. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1726842,
title = {Materials Data on Al4Fe(SiO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {FeAl4(SiO6)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is two shorter (1.87 Å) and two longer (1.99 Å) Fe–O bond length. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O 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 Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the fourth O site, O is bonded to one Fe and three Al atoms to form distorted corner-sharing OAl3Fe trigonal pyramids. In the fifth O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Al atoms.},
doi = {10.17188/1726842},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}