Sr2TaAlO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ta(1)O6 octahedra, and faces with four equivalent Al(1)O6 octahedra. Ta(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form AlO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to four equivalent Sr(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Al(1) atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Al2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ta(1), and one Al(1) atom.
Sr2TaAlO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ta(1)O6 octahedra, and faces with four equivalent Al(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.99 Å. All Sr(1)-O(2) bond lengths are 2.61 Å. All Sr(1)-O(3) bond lengths are 2.82 Å. Ta(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Ta(1)-O(3) bond lengths are 1.98 Å. All Ta(1)-O(1) bond lengths are 1.98 Å. Al(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form AlO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Al(1)-O(3) bond lengths are 1.97 Å. All Al(1)-O(2) bond lengths are 1.98 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to four equivalent Sr(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Al(1) atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Al2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ta(1), and one Al(1) atom.