Sr2TaCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4_1cd space group. Sr(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) 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 Co(1)O6 octahedra. Ta(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TaO6 octahedra that share corners with six equivalent Co(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 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 four 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 Co(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ta(1), and one Co(1) atom. In the third O site, O(3) is bonded to four equivalent Sr(1), one Ta(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OSr4TaCo octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to four equivalent Sr(1), one Ta(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OSr4TaCo octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Sr2TaCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4_1cd space group. Sr(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) 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 Co(1)O6 octahedra. Both Sr(1)-O(3) bond lengths are 2.81 Å. Both Sr(1)-O(4) bond lengths are 2.81 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) Sr(1)-O(1) bond lengths. There are three shorter (2.83 Å) and one longer (2.84 Å) Sr(1)-O(2) bond length. Ta(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TaO6 octahedra that share corners with six equivalent Co(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. The Ta(1)-O(3) bond length is 1.99 Å. The Ta(1)-O(4) bond length is 1.99 Å. Both Ta(1)-O(1) bond lengths are 2.02 Å. Both Ta(1)-O(2) bond lengths are 1.97 Å. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 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. The Co(1)-O(3) bond length is 2.04 Å. The Co(1)-O(4) bond length is 2.05 Å. Both Co(1)-O(1) bond lengths are 1.96 Å. Both Co(1)-O(2) bond lengths are 2.01 Å. There are four 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 Co(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ta(1), and one Co(1) atom. In the third O site, O(3) is bonded to four equivalent Sr(1), one Ta(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OSr4TaCo octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to four equivalent Sr(1), one Ta(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OSr4TaCo octahedra. The corner-sharing octahedral tilt angles range from 0-1°.