Cs6Co2O7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), and three equivalent O(4) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Co(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing CoO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), two equivalent Cs(3), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), two equivalent Cs(3), and one Co(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(3), three equivalent Cs(2), and one Co(1) atom.
Cs6Co2O7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. The Cs(1)-O(3) bond length is 3.09 Å. The Cs(1)-O(4) bond length is 3.12 Å. There is one shorter (3.03 Å) and one longer (3.23 Å) Cs(1)-O(1) bond length. There is one shorter (3.04 Å) and one longer (3.05 Å) Cs(1)-O(2) bond length. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), and three equivalent O(4) atoms. The Cs(2)-O(1) bond length is 3.01 Å. The Cs(2)-O(2) bond length is 3.24 Å. The Cs(2)-O(3) bond length is 3.14 Å. There are a spread of Cs(2)-O(4) bond distances ranging from 3.11-3.49 Å. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There is one shorter (2.92 Å) and one longer (2.99 Å) Cs(3)-O(1) bond length. There is one shorter (2.95 Å) and one longer (3.03 Å) Cs(3)-O(2) bond length. There is one shorter (3.20 Å) and one longer (3.50 Å) Cs(3)-O(4) bond length. Co(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing CoO4 tetrahedra. The Co(1)-O(1) bond length is 1.79 Å. The Co(1)-O(2) bond length is 1.79 Å. The Co(1)-O(3) bond length is 1.88 Å. The Co(1)-O(4) bond length is 1.80 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), two equivalent Cs(3), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), two equivalent Cs(3), and one Co(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(3), three equivalent Cs(2), and one Co(1) atom.