CaY5(MoO6)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. There are five inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form YO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Y(5)O7 pentagonal bipyramids, and  an edgeedge with one Y(5)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 42-46°. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(6), one O(7), one O(8), and one O(9) atom. In the third Y site, Y(3) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(5), one O(8), and one O(9) atom. In the fourth Y site, Y(4) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(12), one O(5), one O(6), one O(7), and one O(9) atom. In the fifth Y site, Y(5) is bonded to one O(11), one O(12), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted YO7 pentagonal bipyramids that share corners with two equivalent Y(1)O6 octahedra,  an edgeedge with one Y(1)O6 octahedra,  an edgeedge with one Mo(1)O6 octahedra, and  an edgeedge with one Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-64°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(11), one O(2), one O(3), and one O(4) atom to form MoO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, and  an edgeedge with one Y(5)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 43-44°. In the second Mo site, Mo(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, and  an edgeedge with one Y(5)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 42-46°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Y(2), one Y(4), one Mo(1), and one Mo(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Y(3), one Y(5), one Mo(1), and one Mo(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Y(1), one Mo(1), and one Mo(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Y(1), one Mo(1), and one Mo(2) atom. In the fifth O site, O(5) is bonded to one Y(1), one Y(3), one Y(4), and one Y(5) atom to form OY4 tetrahedra that share  a cornercorner with one O(7)CaY4 trigonal bipyramid, corners with two equivalent O(11)CaY3Mo trigonal bipyramids, corners with two equivalent O(9)CaY3Mo trigonal bipyramids, corners with three equivalent O(6)CaY4 trigonal bipyramids, edges with two equivalent O(12)Y4 tetrahedra,  an edgeedge with one O(8)CaY3Mo trigonal bipyramid, and  an edgeedge with one O(7)CaY4 trigonal bipyramid. In the sixth O site, O(6) is bonded to one Ca(1), one Y(1), one Y(2), one Y(4), and one Y(5) atom to form distorted OCaY4 trigonal bipyramids that share  a cornercorner with one O(12)Y4 tetrahedra, corners with three equivalent O(5)Y4 tetrahedra,  a cornercorner with one O(11)CaY3Mo trigonal bipyramid, corners with three equivalent O(8)CaY3Mo trigonal bipyramids,  an edgeedge with one O(12)Y4 tetrahedra,  an edgeedge with one O(11)CaY3Mo trigonal bipyramid,  an edgeedge with one O(7)CaY4 trigonal bipyramid,  a faceface with one O(9)CaY3Mo trigonal bipyramid, and  a faceface with one O(7)CaY4 trigonal bipyramid. In the seventh O site, O(7) is bonded to one Ca(1), one Y(1), one Y(2), one Y(4), and one Y(5) atom to form distorted OCaY4 trigonal bipyramids that share  a cornercorner with one O(5)Y4 tetrahedra, corners with three equivalent O(12)Y4 tetrahedra,  a cornercorner with one O(8)CaY3Mo trigonal bipyramid,  a cornercorner with one O(9)CaY3Mo trigonal bipyramid, corners with three equivalent O(11)CaY3Mo trigonal bipyramids,  an edgeedge with one O(5)Y4 tetrahedra,  an edgeedge with one O(8)CaY3Mo trigonal bipyramid,  an edgeedge with one O(9)CaY3Mo trigonal bipyramid,  an edgeedge with one O(6)CaY4 trigonal bipyramid, and  a faceface with one O(6)CaY4 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Ca(1), one Y(2), one Y(3), one Y(5), and one Mo(2) atom to form distorted OCaY3Mo trigonal bipyramids that share corners with two equivalent O(12)Y4 tetrahedra,  a cornercorner with one O(7)CaY4 trigonal bipyramid, corners with two equivalent O(9)CaY3Mo trigonal bipyramids, corners with three equivalent O(6)CaY4 trigonal bipyramids,  an edgeedge with one O(5)Y4 tetrahedra,  an edgeedge with one O(9)CaY3Mo trigonal bipyramid,  an edgeedge with one O(7)CaY4 trigonal bipyramid, and edges with two equivalent O(11)CaY3Mo trigonal bipyramids. In the ninth O site, O(9) is bonded to one Ca(1), one Y(2), one Y(3), one Y(4), and one Mo(2) atom to form distorted OCaY3Mo trigonal bipyramids that share corners with two equivalent O(12)Y4 tetrahedra, corners with two equivalent O(5)Y4 tetrahedra,  a cornercorner with one O(7)CaY4 trigonal bipyramid, corners with two equivalent O(8)CaY3Mo trigonal bipyramids,  an edgeedge with one O(8)CaY3Mo trigonal bipyramid,  an edgeedge with one O(7)CaY4 trigonal bipyramid,  a faceface with one O(11)CaY3Mo trigonal bipyramid, and  a faceface with one O(6)CaY4 trigonal bipyramid. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one Y(2), one Y(3), one Y(4), and one Mo(1) atom. In the eleventh O site, O(11) is bonded to one Ca(1), one Y(2), one Y(3), one Y(5), and one Mo(1) atom to form distorted OCaY3Mo trigonal bipyramids that share corners with two equivalent O(5)Y4 tetrahedra,  a cornercorner with one O(6)CaY4 trigonal bipyramid, corners with three equivalent O(7)CaY4 trigonal bipyramids,  an edgeedge with one O(12)Y4 tetrahedra,  an edgeedge with one O(6)CaY4 trigonal bipyramid, edges with two equivalent O(8)CaY3Mo trigonal bipyramids, and  a faceface with one O(9)CaY3Mo trigonal bipyramid. In the twelfth O site, O(12) is bonded to one Y(1), one Y(3), one Y(4), and one Y(5) atom to form OY4 tetrahedra that share  a cornercorner with one O(6)CaY4 trigonal bipyramid, corners with two equivalent O(8)CaY3Mo trigonal bipyramids, corners with two equivalent O(9)CaY3Mo trigonal bipyramids, corners with three equivalent O(7)CaY4 trigonal bipyramids, edges with two equivalent O(5)Y4 tetrahedra,  an edgeedge with one O(11)CaY3Mo trigonal bipyramid, and  an edgeedge with one O(6)CaY4 trigonal bipyramid.
CaY5(MoO6)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. The Ca(1)-O(10) bond length is 2.42 Å. The Ca(1)-O(11) bond length is 2.38 Å. The Ca(1)-O(4) bond length is 2.18 Å. The Ca(1)-O(6) bond length is 2.46 Å. The Ca(1)-O(7) bond length is 2.39 Å. The Ca(1)-O(8) bond length is 2.33 Å. The Ca(1)-O(9) bond length is 2.34 Å. There are five inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form YO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Y(5)O7 pentagonal bipyramids, and  an edgeedge with one Y(5)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 42-46°. The Y(1)-O(12) bond length is 2.32 Å. The Y(1)-O(3) bond length is 2.18 Å. The Y(1)-O(4) bond length is 2.36 Å. The Y(1)-O(5) bond length is 2.28 Å. The Y(1)-O(6) bond length is 2.45 Å. The Y(1)-O(7) bond length is 2.56 Å. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(6), one O(7), one O(8), and one O(9) atom. The Y(2)-O(1) bond length is 2.41 Å. The Y(2)-O(10) bond length is 2.28 Å. The Y(2)-O(11) bond length is 2.47 Å. The Y(2)-O(6) bond length is 2.38 Å. The Y(2)-O(7) bond length is 2.44 Å. The Y(2)-O(8) bond length is 2.50 Å. The Y(2)-O(9) bond length is 2.24 Å. In the third Y site, Y(3) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(5), one O(8), and one O(9) atom. The Y(3)-O(10) bond length is 2.65 Å. The Y(3)-O(11) bond length is 2.48 Å. The Y(3)-O(12) bond length is 2.24 Å. The Y(3)-O(2) bond length is 2.26 Å. The Y(3)-O(5) bond length is 2.25 Å. The Y(3)-O(8) bond length is 2.39 Å. The Y(3)-O(9) bond length is 2.52 Å. In the fourth Y site, Y(4) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(12), one O(5), one O(6), one O(7), and one O(9) atom. The Y(4)-O(1) bond length is 2.33 Å. The Y(4)-O(10) bond length is 2.47 Å. The Y(4)-O(12) bond length is 2.27 Å. The Y(4)-O(5) bond length is 2.27 Å. The Y(4)-O(6) bond length is 2.49 Å. The Y(4)-O(7) bond length is 2.49 Å. The Y(4)-O(9) bond length is 2.45 Å. In the fifth Y site, Y(5) is bonded to one O(11), one O(12), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted YO7 pentagonal bipyramids that share corners with two equivalent Y(1)O6 octahedra,  an edgeedge with one Y(1)O6 octahedra,  an edgeedge with one Mo(1)O6 octahedra, and  an edgeedge with one Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-64°. The Y(5)-O(11) bond length is 2.57 Å. The Y(5)-O(12) bond length is 2.41 Å. The Y(5)-O(2) bond length is 2.33 Å. The Y(5)-O(5) bond length is 2.39 Å. The Y(5)-O(6) bond length is 2.44 Å. The Y(5)-O(7) bond length is 2.41 Å. The Y(5)-O(8) bond length is 2.48 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(11), one O(2), one O(3), and one O(4) atom to form MoO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, and  an edgeedge with one Y(5)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 43-44°. The Mo(1)-O(1) bond length is 2.11 Å. The Mo(1)-O(10) bond length is 2.02 Å. The Mo(1)-O(11) bond length is 2.05 Å. The Mo(1)-O(2) bond length is 2.16 Å. The Mo(1)-O(3) bond length is 2.01 Å. The Mo(1)-O(4) bond length is 2.15 Å. In the second Mo site, Mo(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, and  an edgeedge with one Y(5)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 42-46°. The Mo(2)-O(1) bond length is 2.17 Å. The Mo(2)-O(2) bond length is 2.18 Å. The Mo(2)-O(3) bond length is 2.14 Å. The Mo(2)-O(4) bond length is 2.17 Å. The Mo(2)-O(8) bond length is 2.17 Å. The Mo(2)-O(9) bond length is 2.12 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Y(2), one Y(4), one Mo(1), and one Mo(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Y(3), one Y(5), one Mo(1), and one Mo(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Y(1), one Mo(1), and one Mo(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Y(1), one Mo(1), and one Mo(2) atom. In the fifth O site, O(5) is bonded to one Y(1), one Y(3), one Y(4), and one Y(5) atom to form OY4 tetrahedra that share  a cornercorner with one O(7)CaY4 trigonal bipyramid, corners with two equivalent O(11)CaY3Mo trigonal bipyramids, corners with two equivalent O(9)CaY3Mo trigonal bipyramids, corners with three equivalent O(6)CaY4 trigonal bipyramids, edges with two equivalent O(12)Y4 tetrahedra,  an edgeedge with one O(8)CaY3Mo trigonal bipyramid, and  an edgeedge with one O(7)CaY4 trigonal bipyramid. In the sixth O site, O(6) is bonded to one Ca(1), one Y(1), one Y(2), one Y(4), and one Y(5) atom to form distorted OCaY4 trigonal bipyramids that share  a cornercorner with one O(12)Y4 tetrahedra, corners with three equivalent O(5)Y4 tetrahedra,  a cornercorner with one O(11)CaY3Mo trigonal bipyramid, corners with three equivalent O(8)CaY3Mo trigonal bipyramids,  an edgeedge with one O(12)Y4 tetrahedra,  an edgeedge with one O(11)CaY3Mo trigonal bipyramid,  an edgeedge with one O(7)CaY4 trigonal bipyramid,  a faceface with one O(9)CaY3Mo trigonal bipyramid, and  a faceface with one O(7)CaY4 trigonal bipyramid. In the seventh O site, O(7) is bonded to one Ca(1), one Y(1), one Y(2), one Y(4), and one Y(5) atom to form distorted OCaY4 trigonal bipyramids that share  a cornercorner with one O(5)Y4 tetrahedra, corners with three equivalent O(12)Y4 tetrahedra,  a cornercorner with one O(8)CaY3Mo trigonal bipyramid,  a cornercorner with one O(9)CaY3Mo trigonal bipyramid, corners with three equivalent O(11)CaY3Mo trigonal bipyramids,  an edgeedge with one O(5)Y4 tetrahedra,  an edgeedge with one O(8)CaY3Mo trigonal bipyramid,  an edgeedge with one O(9)CaY3Mo trigonal bipyramid,  an edgeedge with one O(6)CaY4 trigonal bipyramid, and  a faceface with one O(6)CaY4 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Ca(1), one Y(2), one Y(3), one Y(5), and one Mo(2) atom to form distorted OCaY3Mo trigonal bipyramids that share corners with two equivalent O(12)Y4 tetrahedra,  a cornercorner with one O(7)CaY4 trigonal bipyramid, corners with two equivalent O(9)CaY3Mo trigonal bipyramids, corners with three equivalent O(6)CaY4 trigonal bipyramids,  an edgeedge with one O(5)Y4 tetrahedra,  an edgeedge with one O(9)CaY3Mo trigonal bipyramid,  an edgeedge with one O(7)CaY4 trigonal bipyramid, and edges with two equivalent O(11)CaY3Mo trigonal bipyramids. In the ninth O site, O(9) is bonded to one Ca(1), one Y(2), one Y(3), one Y(4), and one Mo(2) atom to form distorted OCaY3Mo trigonal bipyramids that share corners with two equivalent O(12)Y4 tetrahedra, corners with two equivalent O(5)Y4 tetrahedra,  a cornercorner with one O(7)CaY4 trigonal bipyramid, corners with two equivalent O(8)CaY3Mo trigonal bipyramids,  an edgeedge with one O(8)CaY3Mo trigonal bipyramid,  an edgeedge with one O(7)CaY4 trigonal bipyramid,  a faceface with one O(11)CaY3Mo trigonal bipyramid, and  a faceface with one O(6)CaY4 trigonal bipyramid. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one Y(2), one Y(3), one Y(4), and one Mo(1) atom. In the eleventh O site, O(11) is bonded to one Ca(1), one Y(2), one Y(3), one Y(5), and one Mo(1) atom to form distorted OCaY3Mo trigonal bipyramids that share corners with two equivalent O(5)Y4 tetrahedra,  a cornercorner with one O(6)CaY4 trigonal bipyramid, corners with three equivalent O(7)CaY4 trigonal bipyramids,  an edgeedge with one O(12)Y4 tetrahedra,  an edgeedge with one O(6)CaY4 trigonal bipyramid, edges with two equivalent O(8)CaY3Mo trigonal bipyramids, and  a faceface with one O(9)CaY3Mo trigonal bipyramid. In the twelfth O site, O(12) is bonded to one Y(1), one Y(3), one Y(4), and one Y(5) atom to form OY4 tetrahedra that share  a cornercorner with one O(6)CaY4 trigonal bipyramid, corners with two equivalent O(8)CaY3Mo trigonal bipyramids, corners with two equivalent O(9)CaY3Mo trigonal bipyramids, corners with three equivalent O(7)CaY4 trigonal bipyramids, edges with two equivalent O(5)Y4 tetrahedra,  an edgeedge with one O(11)CaY3Mo trigonal bipyramid, and  an edgeedge with one O(6)CaY4 trigonal bipyramid.