Cs2Li(O3I)2 crystallizes in the triclinic P1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the second Cs site, Cs(2) is bonded in a 11-coordinate geometry to one Li(1), one O(4), one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. Li(1) is bonded in a 4-coordinate geometry to one Cs(2), one O(1), one O(5), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Cs(1), two equivalent Cs(2), one Li(1), and one I(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one I(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one I(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Cs(2), two equivalent Li(1), one I(1), and one I(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Cs(2), two equivalent Cs(1), one Li(1), and two equivalent I(1) atoms. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(6), and two equivalent O(5) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom.
Cs2Li(O3I)2 crystallizes in the triclinic P1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. The Cs(1)-O(1) bond length is 3.66 Å. There is one shorter (3.25 Å) and one longer (3.28 Å) Cs(1)-O(2) bond length. There is one shorter (3.31 Å) and one longer (3.57 Å) Cs(1)-O(3) bond length. There is one shorter (3.50 Å) and one longer (3.75 Å) Cs(1)-O(5) bond length. There is one shorter (3.46 Å) and one longer (3.57 Å) Cs(1)-O(6) bond length. In the second Cs site, Cs(2) is bonded in a 11-coordinate geometry to one Li(1), one O(4), one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. The Cs(2)-Li(1) bond length is 3.17 Å. The Cs(2)-O(4) bond length is 3.52 Å. The Cs(2)-O(5) bond length is 3.45 Å. There is one shorter (3.60 Å) and one longer (3.75 Å) Cs(2)-O(1) bond length. There is one shorter (3.24 Å) and one longer (3.26 Å) Cs(2)-O(2) bond length. There is one shorter (3.41 Å) and one longer (3.70 Å) Cs(2)-O(3) bond length. There is one shorter (3.09 Å) and one longer (3.29 Å) Cs(2)-O(6) bond length. Li(1) is bonded in a 4-coordinate geometry to one Cs(2), one O(1), one O(5), and two equivalent O(4) atoms. The Li(1)-O(1) bond length is 1.93 Å. The Li(1)-O(5) bond length is 1.92 Å. There is one shorter (2.10 Å) and one longer (2.49 Å) Li(1)-O(4) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Cs(1), two equivalent Cs(2), one Li(1), and one I(2) atom. The O(1)-I(2) bond length is 1.87 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one I(2) atom. The O(2)-I(2) bond length is 1.86 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one I(2) atom. The O(3)-I(2) bond length is 1.83 Å. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Cs(2), two equivalent Li(1), one I(1), and one I(2) atom. The O(4)-I(1) bond length is 2.05 Å. The O(4)-I(2) bond length is 2.56 Å. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Cs(2), two equivalent Cs(1), one Li(1), and two equivalent I(1) atoms. There is one shorter (1.91 Å) and one longer (2.65 Å) O(5)-I(1) bond length. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and one I(1) atom. The O(6)-I(1) bond length is 1.94 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(6), and two equivalent O(5) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom.