Materials Data on MgAl2O4 by Materials Project

Abstract

MgAl2O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.02 Å) and four longer (2.30 Å) Mg–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There is two shorter (1.88 Å) and four longer (2.03 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There is two shorter (1.80 Å) and four longer (2.09 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms.