U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgAlSi4O15 by Materials Project
Abstract
MgAlSi4O13O2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional and consists of four molecular oxygen molecules and one MgAlSi4O13 framework. In the MgAlSi4O13 framework, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO6 octahedra, andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1223619
- 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; MgAlSi4O15; Al-Mg-O-Si
- OSTI Identifier:
- 1695032
- DOI:
- https://doi.org/10.17188/1695032
Citation Formats
The Materials Project. Materials Data on MgAlSi4O15 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1695032.
The Materials Project. Materials Data on MgAlSi4O15 by Materials Project. United States. doi:https://doi.org/10.17188/1695032
The Materials Project. 2020.
"Materials Data on MgAlSi4O15 by Materials Project". United States. doi:https://doi.org/10.17188/1695032. https://www.osti.gov/servlets/purl/1695032. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1695032,
title = {Materials Data on MgAlSi4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {MgAlSi4O13O2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional and consists of four molecular oxygen molecules and one MgAlSi4O13 framework. In the MgAlSi4O13 framework, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Mg atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Al, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Al, and one Si atom.},
doi = {10.17188/1695032},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}