YMn3O6 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(1), one O(7), and two equivalent O(4) atoms to form YO4 tetrahedra that share corners with three equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(5)O6 octahedra, and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-69°. In the second Y site, Y(2) is bonded to one O(2), one O(9), and two equivalent O(6) atoms to form YO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with three equivalent Mn(6)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-69°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form distorted MnO6 octahedra that share  a cornercorner with one Y(2)O4 tetrahedra, corners with three equivalent Y(1)O4 tetrahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(9) atoms to form distorted MnO6 octahedra that share corners with four equivalent Y(2)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share  a cornercorner with one Y(2)O4 tetrahedra, corners with three equivalent Y(1)O4 tetrahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(3) and four equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with four equivalent Y(2)O4 tetrahedra, edges with two equivalent Mn(6)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to two equivalent O(7) and four equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Y(1)O4 tetrahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the sixth Mn site, Mn(6) is bonded to one O(8), one O(9), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with three equivalent Y(2)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Y(1), one Mn(3), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Y(2), one Mn(3), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OYMn3 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded to one Y(1), one Mn(1), one Mn(3), and one Mn(5) atom to form a mixture of distorted corner and edge-sharing OYMn3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the sixth O site, O(6) is bonded to one Y(2), one Mn(2), one Mn(4), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OYMn3 tetrahedra. In the seventh O site, O(7) is bonded to one Y(1), one Mn(5), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OYMn3 tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Mn(6) and two equivalent Mn(1) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Y(2), one Mn(6), and two equivalent Mn(2) atoms.
YMn3O6 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(1), one O(7), and two equivalent O(4) atoms to form YO4 tetrahedra that share corners with three equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(5)O6 octahedra, and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-69°. The Y(1)-O(1) bond length is 2.18 Å. The Y(1)-O(7) bond length is 2.14 Å. Both Y(1)-O(4) bond lengths are 2.13 Å. In the second Y site, Y(2) is bonded to one O(2), one O(9), and two equivalent O(6) atoms to form YO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with three equivalent Mn(6)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-69°. The Y(2)-O(2) bond length is 2.07 Å. The Y(2)-O(9) bond length is 2.16 Å. Both Y(2)-O(6) bond lengths are 2.17 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form distorted MnO6 octahedra that share  a cornercorner with one Y(2)O4 tetrahedra, corners with three equivalent Y(1)O4 tetrahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The Mn(1)-O(1) bond length is 2.40 Å. The Mn(1)-O(2) bond length is 2.21 Å. The Mn(1)-O(4) bond length is 1.99 Å. The Mn(1)-O(5) bond length is 1.91 Å. The Mn(1)-O(7) bond length is 2.04 Å. The Mn(1)-O(8) bond length is 1.98 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(9) atoms to form distorted MnO6 octahedra that share corners with four equivalent Y(2)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. Both Mn(2)-O(3) bond lengths are 1.95 Å. Both Mn(2)-O(6) bond lengths are 2.04 Å. Both Mn(2)-O(9) bond lengths are 2.30 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share  a cornercorner with one Y(2)O4 tetrahedra, corners with three equivalent Y(1)O4 tetrahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The Mn(3)-O(1) bond length is 1.92 Å. The Mn(3)-O(2) bond length is 1.91 Å. Both Mn(3)-O(4) bond lengths are 2.16 Å. Both Mn(3)-O(5) bond lengths are 2.15 Å. In the fourth Mn site, Mn(4) is bonded to two equivalent O(3) and four equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with four equivalent Y(2)O4 tetrahedra, edges with two equivalent Mn(6)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. Both Mn(4)-O(3) bond lengths are 2.19 Å. All Mn(4)-O(6) bond lengths are 2.26 Å. In the fifth Mn site, Mn(5) is bonded to two equivalent O(7) and four equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Y(1)O4 tetrahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Both Mn(5)-O(7) bond lengths are 2.21 Å. All Mn(5)-O(4) bond lengths are 2.18 Å. In the sixth Mn site, Mn(6) is bonded to one O(8), one O(9), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with three equivalent Y(2)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The Mn(6)-O(8) bond length is 2.02 Å. The Mn(6)-O(9) bond length is 1.98 Å. Both Mn(6)-O(5) bond lengths are 1.96 Å. Both Mn(6)-O(6) bond lengths are 2.03 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Y(1), one Mn(3), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Y(2), one Mn(3), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OYMn3 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded to one Y(1), one Mn(1), one Mn(3), and one Mn(5) atom to form a mixture of distorted corner and edge-sharing OYMn3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the sixth O site, O(6) is bonded to one Y(2), one Mn(2), one Mn(4), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OYMn3 tetrahedra. In the seventh O site, O(7) is bonded to one Y(1), one Mn(5), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OYMn3 tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Mn(6) and two equivalent Mn(1) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Y(2), one Mn(6), and two equivalent Mn(2) atoms.