Materials Data on Y3Al5O12 by Materials Project

Y3Al5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.47 Å) Y–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Al–O bond lengths are 1.78 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.94 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Al3+ atoms.