Sr2TaVO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form 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 V(1)O6 octahedra. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ta(1), and one V(1) atom. In the second O site, O(2) is bonded to four equivalent Sr(1), one Ta(1), and one V(1) atom to form a mixture of distorted corner and edge-sharing OSr4TaV octahedra. The corner-sharing octahedral tilt angles range from 0-2°.
Sr2TaVO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form 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 V(1)O6 octahedra. All Sr(1)-O(2) bond lengths are 2.83 Å. All Sr(1)-O(1) bond lengths are 2.85 Å. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Ta(1)-O(2) bond lengths are 1.99 Å. All Ta(1)-O(1) bond lengths are 1.99 Å. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both V(1)-O(2) bond lengths are 2.08 Å. All V(1)-O(1) bond lengths are 2.00 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ta(1), and one V(1) atom. In the second O site, O(2) is bonded to four equivalent Sr(1), one Ta(1), and one V(1) atom to form a mixture of distorted corner and edge-sharing OSr4TaV octahedra. The corner-sharing octahedral tilt angles range from 0-2°.