Mo8Ga40S crystallizes in the monoclinic C2/m space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to one Ga(2), one Ga(4), two equivalent Ga(11), two equivalent Ga(12), two equivalent Ga(14), and two equivalent Ga(8) atoms. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to one Ga(1), one Ga(3), two equivalent Ga(11), two equivalent Ga(13), two equivalent Ga(15), and two equivalent Ga(7) atoms. In the third Mo site, Mo(3) is bonded in a 10-coordinate geometry to one Ga(2), one Ga(4), two equivalent Ga(13), two equivalent Ga(14), two equivalent Ga(5), and two equivalent Ga(9) atoms. In the fourth Mo site, Mo(4) is bonded in a 10-coordinate geometry to one Ga(1), one Ga(3), two equivalent Ga(10), two equivalent Ga(12), two equivalent Ga(15), and two equivalent Ga(6) atoms. There are fifteen inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one Mo(4) atom. In the second Ga site, Ga(2) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), two equivalent Ga(9), and one S(1) atom. In the third Ga site, Ga(3) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one Mo(4) atom. In the fourth Ga site, Ga(4) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), two equivalent Ga(13), and one S(1) atom. In the fifth Ga site, Ga(5) is bonded in a 6-coordinate geometry to two equivalent Mo(3), two equivalent Ga(13), and two equivalent Ga(9) atoms. In the sixth Ga site, Ga(6) is bonded in a 6-coordinate geometry to two equivalent Mo(4), two equivalent Ga(10), and two equivalent Ga(12) atoms. In the seventh Ga site, Ga(7) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(2) and two equivalent Ga(15) atoms. In the eighth Ga site, Ga(8) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Ga(11), and two equivalent Ga(14) atoms. In the ninth Ga site, Ga(9) is bonded in a distorted linear geometry to two equivalent Mo(3), two equivalent Ga(14), two equivalent Ga(2), two equivalent Ga(5), and two equivalent Ga(9) atoms. In the tenth Ga site, Ga(10) is bonded in a distorted linear geometry to two equivalent Mo(4), two equivalent Ga(15), and two equivalent Ga(6) atoms. In the eleventh Ga site, Ga(11) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(2), one Ga(12), one Ga(13), and one Ga(8) atom. In the twelfth Ga site, Ga(12) is bonded in a 8-coordinate geometry to one Mo(1), one Mo(4), one Ga(11), one Ga(14), one Ga(15), one Ga(6), and two equivalent Ga(12) atoms. In the thirteenth Ga site, Ga(13) is bonded in a 9-coordinate geometry to one Mo(2), one Mo(3), one Ga(11), one Ga(14), one Ga(15), one Ga(4), one Ga(5), and two equivalent Ga(13) atoms. In the fourteenth Ga site, Ga(14) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(3), one Ga(12), one Ga(13), one Ga(8), and one Ga(9) atom. In the fifteenth Ga site, Ga(15) is bonded in a 8-coordinate geometry to one Mo(2), one Mo(4), one Ga(10), one Ga(12), one Ga(13), one Ga(7), and two equivalent Ga(15) atoms. S(1) is bonded in a square co-planar geometry to two equivalent Ga(2) and two equivalent Ga(4) atoms.
Mo8Ga40S crystallizes in the monoclinic C2/m space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to one Ga(2), one Ga(4), two equivalent Ga(11), two equivalent Ga(12), two equivalent Ga(14), and two equivalent Ga(8) atoms. The Mo(1)-Ga(2) bond length is 2.65 Å. The Mo(1)-Ga(4) bond length is 2.68 Å. Both Mo(1)-Ga(11) bond lengths are 2.59 Å. Both Mo(1)-Ga(12) bond lengths are 2.61 Å. Both Mo(1)-Ga(14) bond lengths are 2.63 Å. Both Mo(1)-Ga(8) bond lengths are 2.83 Å. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to one Ga(1), one Ga(3), two equivalent Ga(11), two equivalent Ga(13), two equivalent Ga(15), and two equivalent Ga(7) atoms. The Mo(2)-Ga(1) bond length is 2.63 Å. The Mo(2)-Ga(3) bond length is 2.64 Å. Both Mo(2)-Ga(11) bond lengths are 2.59 Å. Both Mo(2)-Ga(13) bond lengths are 2.65 Å. Both Mo(2)-Ga(15) bond lengths are 2.67 Å. Both Mo(2)-Ga(7) bond lengths are 2.81 Å. In the third Mo site, Mo(3) is bonded in a 10-coordinate geometry to one Ga(2), one Ga(4), two equivalent Ga(13), two equivalent Ga(14), two equivalent Ga(5), and two equivalent Ga(9) atoms. The Mo(3)-Ga(2) bond length is 2.68 Å. The Mo(3)-Ga(4) bond length is 2.63 Å. Both Mo(3)-Ga(13) bond lengths are 2.65 Å. Both Mo(3)-Ga(14) bond lengths are 2.61 Å. Both Mo(3)-Ga(5) bond lengths are 2.82 Å. Both Mo(3)-Ga(9) bond lengths are 2.59 Å. In the fourth Mo site, Mo(4) is bonded in a 10-coordinate geometry to one Ga(1), one Ga(3), two equivalent Ga(10), two equivalent Ga(12), two equivalent Ga(15), and two equivalent Ga(6) atoms. The Mo(4)-Ga(1) bond length is 2.64 Å. The Mo(4)-Ga(3) bond length is 2.64 Å. Both Mo(4)-Ga(10) bond lengths are 2.59 Å. Both Mo(4)-Ga(12) bond lengths are 2.63 Å. Both Mo(4)-Ga(15) bond lengths are 2.65 Å. Both Mo(4)-Ga(6) bond lengths are 2.81 Å. There are fifteen inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one Mo(4) atom. In the second Ga site, Ga(2) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), two equivalent Ga(9), and one S(1) atom. Both Ga(2)-Ga(9) bond lengths are 2.82 Å. The Ga(2)-S(1) bond length is 2.35 Å. In the third Ga site, Ga(3) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one Mo(4) atom. In the fourth Ga site, Ga(4) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), two equivalent Ga(13), and one S(1) atom. Both Ga(4)-Ga(13) bond lengths are 3.03 Å. The Ga(4)-S(1) bond length is 2.36 Å. In the fifth Ga site, Ga(5) is bonded in a 6-coordinate geometry to two equivalent Mo(3), two equivalent Ga(13), and two equivalent Ga(9) atoms. Both Ga(5)-Ga(13) bond lengths are 2.92 Å. Both Ga(5)-Ga(9) bond lengths are 2.92 Å. In the sixth Ga site, Ga(6) is bonded in a 6-coordinate geometry to two equivalent Mo(4), two equivalent Ga(10), and two equivalent Ga(12) atoms. Both Ga(6)-Ga(10) bond lengths are 2.92 Å. Both Ga(6)-Ga(12) bond lengths are 2.92 Å. In the seventh Ga site, Ga(7) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(2) and two equivalent Ga(15) atoms. Both Ga(7)-Ga(15) bond lengths are 2.93 Å. In the eighth Ga site, Ga(8) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Ga(11), and two equivalent Ga(14) atoms. Both Ga(8)-Ga(11) bond lengths are 2.92 Å. Both Ga(8)-Ga(14) bond lengths are 2.91 Å. In the ninth Ga site, Ga(9) is bonded in a distorted linear geometry to two equivalent Mo(3), two equivalent Ga(14), two equivalent Ga(2), two equivalent Ga(5), and two equivalent Ga(9) atoms. Both Ga(9)-Ga(14) bond lengths are 2.87 Å. Both Ga(9)-Ga(9) bond lengths are 2.67 Å. In the tenth Ga site, Ga(10) is bonded in a distorted linear geometry to two equivalent Mo(4), two equivalent Ga(15), and two equivalent Ga(6) atoms. Both Ga(10)-Ga(15) bond lengths are 2.83 Å. In the eleventh Ga site, Ga(11) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(2), one Ga(12), one Ga(13), and one Ga(8) atom. The Ga(11)-Ga(12) bond length is 2.82 Å. The Ga(11)-Ga(13) bond length is 2.87 Å. In the twelfth Ga site, Ga(12) is bonded in a 8-coordinate geometry to one Mo(1), one Mo(4), one Ga(11), one Ga(14), one Ga(15), one Ga(6), and two equivalent Ga(12) atoms. The Ga(12)-Ga(14) bond length is 2.79 Å. The Ga(12)-Ga(15) bond length is 2.78 Å. There is one shorter (2.66 Å) and one longer (2.69 Å) Ga(12)-Ga(12) bond length. In the thirteenth Ga site, Ga(13) is bonded in a 9-coordinate geometry to one Mo(2), one Mo(3), one Ga(11), one Ga(14), one Ga(15), one Ga(4), one Ga(5), and two equivalent Ga(13) atoms. The Ga(13)-Ga(14) bond length is 2.78 Å. The Ga(13)-Ga(15) bond length is 2.78 Å. There is one shorter (2.64 Å) and one longer (2.70 Å) Ga(13)-Ga(13) bond length. In the fourteenth Ga site, Ga(14) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(3), one Ga(12), one Ga(13), one Ga(8), and one Ga(9) atom. In the fifteenth Ga site, Ga(15) is bonded in a 8-coordinate geometry to one Mo(2), one Mo(4), one Ga(10), one Ga(12), one Ga(13), one Ga(7), and two equivalent Ga(15) atoms. There is one shorter (2.66 Å) and one longer (2.68 Å) Ga(15)-Ga(15) bond length. S(1) is bonded in a square co-planar geometry to two equivalent Ga(2) and two equivalent Ga(4) atoms.