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Title: Materials Data on MgAl6O10 by Materials Project

Abstract

MgAl6O10 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There is one shorter (1.90 Å) and three longer (1.99 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There is one shorter (1.90 Å) and three longer (1.99 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is one shorter (1.92 Å) and three longer (1.95 Å) Mg–O bond length. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is three shorter (1.93 Å) and one longer (2.03more » Å) Mg–O bond length. There are nineteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Al–O bond distances ranging from 1.75–1.86 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.04 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.98 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Al–O bond distances ranging from 1.75–1.85 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.03 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.11 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Al–O bond distances ranging from 1.77–1.89 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Al–O bond distances ranging from 1.75–1.90 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the fifteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Al–O bond distances ranging from 1.77–1.87 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.99 Å. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the eighteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.12 Å. In the nineteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Al–O bond distances ranging from 1.75–1.88 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-second O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirtieth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-530233
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; MgAl6O10; Al-Mg-O
OSTI Identifier:
1263216
DOI:
https://doi.org/10.17188/1263216

Citation Formats

The Materials Project. Materials Data on MgAl6O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263216.
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The Materials Project. Materials Data on MgAl6O10 by Materials Project. United States. doi:https://doi.org/10.17188/1263216
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The Materials Project. 2020. "Materials Data on MgAl6O10 by Materials Project". United States. doi:https://doi.org/10.17188/1263216. https://www.osti.gov/servlets/purl/1263216. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1263216,
title = {Materials Data on MgAl6O10 by Materials Project},
author = {The Materials Project},
abstractNote = {MgAl6O10 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There is one shorter (1.90 Å) and three longer (1.99 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There is one shorter (1.90 Å) and three longer (1.99 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is one shorter (1.92 Å) and three longer (1.95 Å) Mg–O bond length. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is three shorter (1.93 Å) and one longer (2.03 Å) Mg–O bond length. There are nineteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Al–O bond distances ranging from 1.75–1.86 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.04 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.98 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Al–O bond distances ranging from 1.75–1.85 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.03 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.11 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Al–O bond distances ranging from 1.77–1.89 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Al–O bond distances ranging from 1.75–1.90 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the fifteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Al–O bond distances ranging from 1.77–1.87 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.99 Å. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the eighteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.12 Å. In the nineteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Al–O bond distances ranging from 1.75–1.88 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-second O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirtieth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 tetrahedra.},
doi = {10.17188/1263216},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1263216
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