Cs2Mo4O13 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(13), one O(6), one O(8), one O(9), and two equivalent O(11) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(6), two equivalent O(8), and two equivalent O(9) atoms. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(3), one O(4), one O(5), and one O(9) atom. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(4), one O(7), and two equivalent O(3) atoms. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(5), one O(6), one O(7), and one O(8) atom. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(4), one O(7), and two equivalent O(5) atoms. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one Mo(4) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cs(2), one Mo(1), and one Mo(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent Mo(2) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one Mo(4) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(3), and two equivalent Mo(4) atoms. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one Mo(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(3), and one Mo(4) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Cs(1), two equivalent Cs(2), and one Mo(3) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Cs(1), two equivalent Cs(2), and one Mo(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one Mo(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one Mo(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Mo(3) and one Mo(4) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Cs(1) and one Mo(2) atom.
Cs2Mo4O13 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(13), one O(6), one O(8), one O(9), and two equivalent O(11) atoms. The Cs(1)-O(1) bond length is 3.18 Å. The Cs(1)-O(10) bond length is 3.12 Å. The Cs(1)-O(13) bond length is 3.04 Å. The Cs(1)-O(6) bond length is 3.00 Å. The Cs(1)-O(8) bond length is 3.20 Å. The Cs(1)-O(9) bond length is 3.17 Å. There is one shorter (3.15 Å) and one longer (3.49 Å) Cs(1)-O(11) bond length. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(6), two equivalent O(8), and two equivalent O(9) atoms. The Cs(2)-O(1) bond length is 3.08 Å. The Cs(2)-O(10) bond length is 3.07 Å. The Cs(2)-O(11) bond length is 3.14 Å. The Cs(2)-O(2) bond length is 3.03 Å. The Cs(2)-O(6) bond length is 3.11 Å. There is one shorter (3.20 Å) and one longer (3.29 Å) Cs(2)-O(8) bond length. There is one shorter (3.30 Å) and one longer (3.40 Å) Cs(2)-O(9) bond length. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(3), one O(4), one O(5), and one O(9) atom. The Mo(1)-O(11) bond length is 1.71 Å. The Mo(1)-O(2) bond length is 1.89 Å. The Mo(1)-O(3) bond length is 2.00 Å. The Mo(1)-O(4) bond length is 2.32 Å. The Mo(1)-O(5) bond length is 2.33 Å. The Mo(1)-O(9) bond length is 1.70 Å. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(4), one O(7), and two equivalent O(3) atoms. The Mo(2)-O(10) bond length is 1.71 Å. The Mo(2)-O(13) bond length is 1.69 Å. The Mo(2)-O(4) bond length is 1.99 Å. The Mo(2)-O(7) bond length is 2.31 Å. There is one shorter (1.94 Å) and one longer (2.27 Å) Mo(2)-O(3) bond length. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(5), one O(6), one O(7), and one O(8) atom. The Mo(3)-O(12) bond length is 2.30 Å. The Mo(3)-O(2) bond length is 1.95 Å. The Mo(3)-O(5) bond length is 2.35 Å. The Mo(3)-O(6) bond length is 1.70 Å. The Mo(3)-O(7) bond length is 1.88 Å. The Mo(3)-O(8) bond length is 1.72 Å. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(4), one O(7), and two equivalent O(5) atoms. The Mo(4)-O(1) bond length is 1.70 Å. The Mo(4)-O(12) bond length is 1.74 Å. The Mo(4)-O(4) bond length is 1.99 Å. The Mo(4)-O(7) bond length is 2.14 Å. There is one shorter (1.89 Å) and one longer (2.50 Å) Mo(4)-O(5) bond length. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one Mo(4) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cs(2), one Mo(1), and one Mo(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent Mo(2) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one Mo(4) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(3), and two equivalent Mo(4) atoms. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one Mo(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(3), and one Mo(4) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Cs(1), two equivalent Cs(2), and one Mo(3) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Cs(1), two equivalent Cs(2), and one Mo(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one Mo(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one Mo(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Mo(3) and one Mo(4) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Cs(1) and one Mo(2) atom.