Materials Data on Mg3Al14O24 by Materials Project

Mg3Al14O24 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first 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 55–64°. There is one shorter (1.95 Å) and three longer (1.97 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 54–63°. There are a spread of Mg–O bond distances ranging from 1.90–1.97 Å. 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 58–65°. There are three shorter (2.00 Å) and one longer (2.01 Å) Mg–O bond lengths. There are eleven inequivalent Al3+ sites. In the first 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 five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the second 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 1.86–1.98 Å. In the third 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 five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.01 Å. In the fourth 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 1.88–2.00 Å. In the fifth 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 1.87–2.04 Å. In the sixth 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 1.87–2.00 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Al–O bond distances ranging from 1.76–1.82 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, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the ninth 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 five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.14 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There is two shorter (1.76 Å) and two longer (1.84 Å) Al–O bond length. 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 52–62°. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form corner-sharing OMgAl3 tetrahedra. In the fifth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. 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 a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh 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 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 planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms.