Mo3AlSe2O8Cl crystallizes in the triclinic P1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(13), one O(4), one O(7), one Cl(1), and one Cl(2) atom to form distorted MoCl2O4 octahedra that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and corners with two equivalent Mo(6)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 33-52°. In the second Mo site, Mo(2) is bonded in a distorted square co-planar geometry to one O(11), one O(12), one O(14), and one O(5) atom. In the third Mo site, Mo(3) is bonded in a square co-planar geometry to one O(1), one O(10), one O(7), and one O(8) atom. In the fourth Mo site, Mo(4) is bonded in a 4-coordinate geometry to one O(12), one O(15), one O(3), and one O(7) atom. In the fifth Mo site, Mo(5) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(16), and one O(2) atom. In the sixth Mo site, Mo(6) is bonded to one O(11), one O(12), one O(6), one O(9), one Cl(1), and one Cl(2) atom to form distorted MoCl2O4 octahedra that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and corners with two equivalent Mo(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 33-48°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(11), one O(14), one O(16), one O(2), and one O(8) atom to form AlO6 octahedra that share  a cornercorner with one Mo(1)Cl2O4 octahedra and  a cornercorner with one Mo(6)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second Al site, Al(2) is bonded to one O(10), one O(12), one O(15), one O(3), one O(5), and one O(7) atom to form AlO6 octahedra that share  a cornercorner with one Mo(1)Cl2O4 octahedra and  a cornercorner with one Mo(6)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a water-like geometry to one O(4) and one O(8) atom. In the second Se site, Se(2) is bonded in a water-like geometry to one O(10) and one O(13) atom. In the third Se site, Se(3) is bonded in a distorted trigonal non-coplanar geometry to one O(14), one O(3), and one O(9) atom. In the fourth Se site, Se(4) is bonded in a distorted trigonal non-coplanar geometry to one O(16), one O(5), and one O(6) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Mo(1), one Mo(3), one Mo(5), and one Al(1) atom to form distorted corner-sharing OAlMo3 tetrahedra. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mo(5) and one Al(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mo(4), one Al(2), and one Se(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mo(2), one Al(2), and one Se(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(6) and one Se(4) atom. In the seventh O site, O(7) is bonded to one Mo(1), one Mo(3), one Mo(4), and one Al(2) atom to form distorted corner-sharing OAlMo3 tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mo(3), one Al(1), and one Se(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(6) and one Se(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mo(3), one Al(2), and one Se(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(5), one Mo(6), and one Al(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(4), one Mo(6), and one Al(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Mo(1) and one Se(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Mo(2), one Al(1), and one Se(3) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Mo(4) and one Al(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Mo(5), one Al(1), and one Se(4) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(6) atom. In the second Cl site, Cl(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(6) atom.
Mo3AlSe2O8Cl crystallizes in the triclinic P1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(13), one O(4), one O(7), one Cl(1), and one Cl(2) atom to form distorted MoCl2O4 octahedra that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and corners with two equivalent Mo(6)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 33-52°. The Mo(1)-O(1) bond length is 2.19 Å. The Mo(1)-O(13) bond length is 2.04 Å. The Mo(1)-O(4) bond length is 2.04 Å. The Mo(1)-O(7) bond length is 2.20 Å. The Mo(1)-Cl(1) bond length is 2.80 Å. The Mo(1)-Cl(2) bond length is 2.81 Å. In the second Mo site, Mo(2) is bonded in a distorted square co-planar geometry to one O(11), one O(12), one O(14), and one O(5) atom. The Mo(2)-O(11) bond length is 2.12 Å. The Mo(2)-O(12) bond length is 2.11 Å. The Mo(2)-O(14) bond length is 2.15 Å. The Mo(2)-O(5) bond length is 2.15 Å. In the third Mo site, Mo(3) is bonded in a square co-planar geometry to one O(1), one O(10), one O(7), and one O(8) atom. The Mo(3)-O(1) bond length is 2.17 Å. The Mo(3)-O(10) bond length is 2.15 Å. The Mo(3)-O(7) bond length is 2.18 Å. The Mo(3)-O(8) bond length is 2.15 Å. In the fourth Mo site, Mo(4) is bonded in a 4-coordinate geometry to one O(12), one O(15), one O(3), and one O(7) atom. The Mo(4)-O(12) bond length is 2.36 Å. The Mo(4)-O(15) bond length is 2.00 Å. The Mo(4)-O(3) bond length is 2.21 Å. The Mo(4)-O(7) bond length is 2.25 Å. In the fifth Mo site, Mo(5) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(16), and one O(2) atom. The Mo(5)-O(1) bond length is 2.25 Å. The Mo(5)-O(11) bond length is 2.38 Å. The Mo(5)-O(16) bond length is 2.20 Å. The Mo(5)-O(2) bond length is 1.97 Å. In the sixth Mo site, Mo(6) is bonded to one O(11), one O(12), one O(6), one O(9), one Cl(1), and one Cl(2) atom to form distorted MoCl2O4 octahedra that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and corners with two equivalent Mo(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 33-48°. The Mo(6)-O(11) bond length is 2.22 Å. The Mo(6)-O(12) bond length is 2.24 Å. The Mo(6)-O(6) bond length is 2.08 Å. The Mo(6)-O(9) bond length is 2.08 Å. The Mo(6)-Cl(1) bond length is 2.77 Å. The Mo(6)-Cl(2) bond length is 2.68 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(11), one O(14), one O(16), one O(2), and one O(8) atom to form AlO6 octahedra that share  a cornercorner with one Mo(1)Cl2O4 octahedra and  a cornercorner with one Mo(6)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. The Al(1)-O(1) bond length is 1.99 Å. The Al(1)-O(11) bond length is 2.02 Å. The Al(1)-O(14) bond length is 1.99 Å. The Al(1)-O(16) bond length is 2.08 Å. The Al(1)-O(2) bond length is 1.81 Å. The Al(1)-O(8) bond length is 1.94 Å. In the second Al site, Al(2) is bonded to one O(10), one O(12), one O(15), one O(3), one O(5), and one O(7) atom to form AlO6 octahedra that share  a cornercorner with one Mo(1)Cl2O4 octahedra and  a cornercorner with one Mo(6)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Al(2)-O(10) bond length is 1.93 Å. The Al(2)-O(12) bond length is 2.02 Å. The Al(2)-O(15) bond length is 1.80 Å. The Al(2)-O(3) bond length is 2.11 Å. The Al(2)-O(5) bond length is 2.03 Å. The Al(2)-O(7) bond length is 1.98 Å. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a water-like geometry to one O(4) and one O(8) atom. The Se(1)-O(4) bond length is 1.71 Å. The Se(1)-O(8) bond length is 1.81 Å. In the second Se site, Se(2) is bonded in a water-like geometry to one O(10) and one O(13) atom. The Se(2)-O(10) bond length is 1.82 Å. The Se(2)-O(13) bond length is 1.73 Å. In the third Se site, Se(3) is bonded in a distorted trigonal non-coplanar geometry to one O(14), one O(3), and one O(9) atom. The Se(3)-O(14) bond length is 1.78 Å. The Se(3)-O(3) bond length is 1.76 Å. The Se(3)-O(9) bond length is 1.71 Å. In the fourth Se site, Se(4) is bonded in a distorted trigonal non-coplanar geometry to one O(16), one O(5), and one O(6) atom. The Se(4)-O(16) bond length is 1.79 Å. The Se(4)-O(5) bond length is 1.78 Å. The Se(4)-O(6) bond length is 1.72 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Mo(1), one Mo(3), one Mo(5), and one Al(1) atom to form distorted corner-sharing OAlMo3 tetrahedra. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mo(5) and one Al(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mo(4), one Al(2), and one Se(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mo(2), one Al(2), and one Se(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(6) and one Se(4) atom. In the seventh O site, O(7) is bonded to one Mo(1), one Mo(3), one Mo(4), and one Al(2) atom to form distorted corner-sharing OAlMo3 tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mo(3), one Al(1), and one Se(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(6) and one Se(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mo(3), one Al(2), and one Se(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(5), one Mo(6), and one Al(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(4), one Mo(6), and one Al(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Mo(1) and one Se(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Mo(2), one Al(1), and one Se(3) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Mo(4) and one Al(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Mo(5), one Al(1), and one Se(4) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(6) atom. In the second Cl site, Cl(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(6) atom.