Ca3Al2O6 crystallizes in the cubic Pm-3m space group. The structure consists of one 7440-70-2 atom inside a Ca4Al3O9 framework. In the Ca4Al3O9 framework, Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in an octahedral geometry to two equivalent O(1) and four equivalent O(2) atoms. In the second Al site, Al(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and one Al(1) atom to form a mixture of distorted corner and edge-sharing OCa4Al square pyramids. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1), one Al(1), and one Al(2) atom.
Ca3Al2O6 crystallizes in the cubic Pm-3m space group. The structure consists of one 7440-70-2 atom inside a Ca4Al3O9 framework. In the Ca4Al3O9 framework, Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. All Ca(1)-O(1) bond lengths are 2.30 Å. All Ca(1)-O(2) bond lengths are 2.78 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in an octahedral geometry to two equivalent O(1) and four equivalent O(2) atoms. Both Al(1)-O(1) bond lengths are 1.79 Å. All Al(1)-O(2) bond lengths are 2.01 Å. In the second Al site, Al(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Al(2)-O(2) bond lengths are 1.82 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and one Al(1) atom to form a mixture of distorted corner and edge-sharing OCa4Al square pyramids. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1), one Al(1), and one Al(2) atom.