MgScMo3O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(5), and one O(8) atom to form distorted MgO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra, corners with three equivalent Sc(1)O6 octahedra,  an edgeedge with one Mo(1)O6 octahedra,  an edgeedge with one Mo(2)O6 octahedra, and  an edgeedge with one Mo(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-66°. Sc(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form ScO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, corners with four equivalent Mo(3)O6 octahedra, and corners with three equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-53°. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form MoO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra,  a cornercorner with one Mg(1)O4 tetrahedra, edges with two equivalent Mo(2)O6 octahedra, edges with two equivalent Mo(3)O6 octahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second Mo site, Mo(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form MoO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra,  a cornercorner with one Mg(1)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(3)O6 octahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the third Mo site, Mo(3) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form MoO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra,  a cornercorner with one Mg(1)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Mo(2), and one Mo(3) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Mg(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Sc(1), one Mo(1), and one Mo(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Sc(1), one Mo(1), and one Mo(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Mo(1), and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mo(1), one Mo(2), and one Mo(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Sc(1), one Mo(2), and one Mo(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Mo(1), and one Mo(3) atom.
MgScMo3O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(5), and one O(8) atom to form distorted MgO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra, corners with three equivalent Sc(1)O6 octahedra,  an edgeedge with one Mo(1)O6 octahedra,  an edgeedge with one Mo(2)O6 octahedra, and  an edgeedge with one Mo(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-66°. The Mg(1)-O(1) bond length is 1.96 Å. The Mg(1)-O(2) bond length is 1.84 Å. The Mg(1)-O(5) bond length is 1.96 Å. The Mg(1)-O(8) bond length is 1.96 Å. Sc(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form ScO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, corners with four equivalent Mo(3)O6 octahedra, and corners with three equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-53°. The Sc(1)-O(1) bond length is 2.26 Å. The Sc(1)-O(3) bond length is 2.14 Å. The Sc(1)-O(4) bond length is 2.25 Å. The Sc(1)-O(5) bond length is 2.34 Å. The Sc(1)-O(7) bond length is 2.20 Å. The Sc(1)-O(8) bond length is 2.28 Å. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form MoO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra,  a cornercorner with one Mg(1)O4 tetrahedra, edges with two equivalent Mo(2)O6 octahedra, edges with two equivalent Mo(3)O6 octahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-53°. The Mo(1)-O(2) bond length is 2.06 Å. The Mo(1)-O(3) bond length is 2.05 Å. The Mo(1)-O(4) bond length is 2.17 Å. The Mo(1)-O(5) bond length is 2.17 Å. The Mo(1)-O(6) bond length is 1.99 Å. The Mo(1)-O(8) bond length is 2.23 Å. In the second Mo site, Mo(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form MoO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra,  a cornercorner with one Mg(1)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(3)O6 octahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Mo(2)-O(1) bond length is 2.24 Å. The Mo(2)-O(2) bond length is 2.09 Å. The Mo(2)-O(3) bond length is 2.18 Å. The Mo(2)-O(5) bond length is 2.20 Å. The Mo(2)-O(6) bond length is 2.09 Å. The Mo(2)-O(7) bond length is 2.17 Å. In the third Mo site, Mo(3) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form MoO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra,  a cornercorner with one Mg(1)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-51°. The Mo(3)-O(1) bond length is 2.16 Å. The Mo(3)-O(2) bond length is 2.11 Å. The Mo(3)-O(4) bond length is 2.01 Å. The Mo(3)-O(6) bond length is 2.07 Å. The Mo(3)-O(7) bond length is 2.01 Å. The Mo(3)-O(8) bond length is 2.18 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Mo(2), and one Mo(3) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Mg(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Sc(1), one Mo(1), and one Mo(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Sc(1), one Mo(1), and one Mo(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Mo(1), and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mo(1), one Mo(2), and one Mo(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Sc(1), one Mo(2), and one Mo(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Mo(1), and one Mo(3) atom.