Title: Materials Data on MgAl2O4 by Materials Project

Abstract

MgAl2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Mg–O bond distances ranging from 1.92–2.01 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.09 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mg–O bond distances ranging from 1.92–2.00 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6more » octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.08 Å. In the fifth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mg–O bond distances ranging from 1.91–1.98 Å. In the sixth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mg–O bond distances ranging from 1.97–2.00 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.08 Å. In the eighth 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 58–62°. There are a spread of Mg–O bond distances ranging from 1.93–1.98 Å. In the ninth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.93 Å) and one longer (1.98 Å) Mg–O bond length. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.09 Å. In the eleventh Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 1.93–1.98 Å. In the twelfth 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 58–62°. There are a spread of Mg–O bond distances ranging from 1.93–1.98 Å. In the thirteenth 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 56–61°. There are a spread of Mg–O bond distances ranging from 1.94–2.01 Å. In the fourteenth 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 57–63°. There is three shorter (1.95 Å) and one longer (2.04 Å) Mg–O bond length. There are twenty-one inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Al–O bond distances ranging from 1.82–1.89 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO4 tetrahedra, corners with four MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the third 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, edges with two MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.01 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Al–O bond distances ranging from 1.83–1.89 Å. In the fifth 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, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.06 Å. In the sixth 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, edges with two MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.01 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Al–O bond distances ranging from 1.82–1.88 Å. In the eighth 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, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.07 Å. In the ninth 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, edges with two MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.08 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the twelfth 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 1.92–1.97 Å. In the thirteenth 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 1.91–1.97 Å. In the fourteenth 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 1.89–1.98 Å. In the fifteenth 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 1.91–1.97 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.99 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 1.91–1.96 Å. In the eighteenth 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 is three shorter (1.90 Å) and three longer (1.97 Å) Al–O bond length. In the nineteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–2.01 Å. In the twentieth 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, an edgeedge with one MgO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.08 Å. In the twenty-first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Al–O bond distances ranging from 1.75–1.88 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Al3+ atoms to form distorted OAl4 trigonal pyramids that share corners with nine OMgAl3 trigonal pyramids, an edgeedge with one OMgAl3 tetrahedra, and edges with two equivalent OAl4 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form OMgAl3 tetrahedra that share corners with twelve OMgAl3 trigonal pyramids and edges with three OAl4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Al3+ atoms to form distorted OAl4 trigonal pyramids that share corners with nine OMgAl3 trigonal pyramids, an edgeedge with one OMgAl3 tetrahedra, and edges with two OAl4 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the eighth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 trigonal pyramids that share corners with three equivalent OMgAl3 tetrahedra, corners with seven OAl4 trigonal pyramids, and edges with three OMgAl3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In t« less

Authors:

The Materials Project

Publication Date:

Fri May 29 00:00:00 EDT 2020

Other Number(s):

mp-531340

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; MgAl2O4; Al-Mg-O

OSTI Identifier:

1263319

DOI:

https://doi.org/10.17188/1263319