YCu3(WO4)6 crystallizes in the triclinic P-1 space group. Y(1) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent O(12), two equivalent O(3), two equivalent O(6), and two equivalent O(9) atoms. There are three inequivalent W sites. In the first W site, W(1) is bonded in a 3-coordinate geometry to one O(10), one O(11), one O(2), one O(4), and two equivalent O(8) atoms. In the second W site, W(2) is bonded in a 3-coordinate geometry to one O(10), one O(11), one O(3), one O(5), and one O(7) atom. In the third W site, W(3) is bonded in a 6-coordinate geometry to one O(1), one O(6), one O(7), one O(9), and two equivalent O(12) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(4), one O(6), one O(7), and one O(9) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(8) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one W(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one W(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Y(1) and one W(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one W(1) and one Cu(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one W(2) and one Cu(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Y(1), one W(3), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one W(2), one W(3), and one Cu(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent W(1) and one Cu(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Y(1), one W(3), and one Cu(1) atom. In the tenth O site, O(10) is bonded in an L-shaped geometry to one W(1) and one W(2) atom. In the eleventh O site, O(11) is bonded in an L-shaped geometry to one W(1) and one W(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Y(1) and two equivalent W(3) atoms.
YCu3(WO4)6 crystallizes in the triclinic P-1 space group. Y(1) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent O(12), two equivalent O(3), two equivalent O(6), and two equivalent O(9) atoms. Both Y(1)-O(12) bond lengths are 2.35 Å. Both Y(1)-O(3) bond lengths are 2.59 Å. Both Y(1)-O(6) bond lengths are 2.50 Å. Both Y(1)-O(9) bond lengths are 2.55 Å. There are three inequivalent W sites. In the first W site, W(1) is bonded in a 3-coordinate geometry to one O(10), one O(11), one O(2), one O(4), and two equivalent O(8) atoms. The W(1)-O(10) bond length is 1.79 Å. The W(1)-O(11) bond length is 1.84 Å. The W(1)-O(2) bond length is 1.40 Å. The W(1)-O(4) bond length is 2.35 Å. There is one shorter (2.25 Å) and one longer (2.62 Å) W(1)-O(8) bond length. In the second W site, W(2) is bonded in a 3-coordinate geometry to one O(10), one O(11), one O(3), one O(5), and one O(7) atom. The W(2)-O(10) bond length is 1.79 Å. The W(2)-O(11) bond length is 1.65 Å. The W(2)-O(3) bond length is 1.49 Å. The W(2)-O(5) bond length is 2.28 Å. The W(2)-O(7) bond length is 2.31 Å. In the third W site, W(3) is bonded in a 6-coordinate geometry to one O(1), one O(6), one O(7), one O(9), and two equivalent O(12) atoms. The W(3)-O(1) bond length is 1.40 Å. The W(3)-O(6) bond length is 2.37 Å. The W(3)-O(7) bond length is 2.57 Å. The W(3)-O(9) bond length is 2.19 Å. There is one shorter (1.82 Å) and one longer (1.87 Å) W(3)-O(12) bond length. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(4), one O(6), one O(7), and one O(9) atom. The Cu(1)-O(4) bond length is 1.71 Å. The Cu(1)-O(6) bond length is 1.84 Å. The Cu(1)-O(7) bond length is 1.88 Å. The Cu(1)-O(9) bond length is 1.85 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(8) atoms. Both Cu(2)-O(5) bond lengths are 1.70 Å. Both Cu(2)-O(8) bond lengths are 1.88 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one W(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one W(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Y(1) and one W(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one W(1) and one Cu(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one W(2) and one Cu(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Y(1), one W(3), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one W(2), one W(3), and one Cu(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent W(1) and one Cu(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Y(1), one W(3), and one Cu(1) atom. In the tenth O site, O(10) is bonded in an L-shaped geometry to one W(1) and one W(2) atom. In the eleventh O site, O(11) is bonded in an L-shaped geometry to one W(1) and one W(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Y(1) and two equivalent W(3) atoms.