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Title: Materials Data on Mg2Al4Si5O18 by Materials Project

Abstract

Mg2Al4Si5O18 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. All Al–O bond lengths are 1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedral tiltmore » angles are 42°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent MgO6 octahedra. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6174
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; Mg2Al4Si5O18; Al-Mg-O-Si
OSTI Identifier:
1277926
DOI:
10.17188/1277926

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mg2Al4Si5O18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277926.
Persson, Kristin, & Project, Materials. Materials Data on Mg2Al4Si5O18 by Materials Project. United States. doi:10.17188/1277926.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mg2Al4Si5O18 by Materials Project". United States. doi:10.17188/1277926. https://www.osti.gov/servlets/purl/1277926. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1277926,
title = {Materials Data on Mg2Al4Si5O18 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mg2Al4Si5O18 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. All Al–O bond lengths are 1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent MgO6 octahedra. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom.},
doi = {10.17188/1277926},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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