Sr4CaYCu6(PbO4)4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(1), and four equivalent O(2) atoms. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1) and four equivalent O(2) atoms to form CuO5 square pyramids that share  a cornercorner with one Pb(1)O5 square pyramid and corners with four equivalent Cu(1)O5 square pyramids. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(3) and one O(4) atom. Pb(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted PbO5 square pyramids that share  a cornercorner with one Cu(1)O5 square pyramid, corners with four equivalent Pb(1)O5 square pyramids, and edges with four equivalent Pb(1)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Cu(1), and one Pb(1) atom to form distorted OSr4CuPb octahedra that share corners with four equivalent O(1)Sr4CuPb octahedra, corners with eight equivalent O(2)Sr2CaYCu2 octahedra, edges with two equivalent O(3)SrCuPb4 octahedra, edges with two equivalent O(4)SrCuPb4 octahedra, edges with four equivalent O(1)Sr4CuPb octahedra, and faces with four equivalent O(2)Sr2CaYCu2 octahedra. The corner-sharing octahedral tilt angles range from 22-52°. In the second O site, O(2) is bonded to one Sr(1), one Sr(2), one Ca(1), one Y(1), and two equivalent Cu(1) atoms to form distorted OSr2CaYCu2 octahedra that share  a cornercorner with one O(3)SrCuPb4 octahedra,  a cornercorner with one O(4)SrCuPb4 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra, corners with eight equivalent O(2)Sr2CaYCu2 octahedra, edges with three equivalent O(2)Sr2CaYCu2 octahedra, faces with two equivalent O(1)Sr4CuPb octahedra, and faces with four equivalent O(2)Sr2CaYCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the third O site, O(3) is bonded to one Sr(1), one Cu(2), and four equivalent Pb(1) atoms to form distorted OSrCuPb4 octahedra that share  a cornercorner with one O(4)SrCuPb4 octahedra, corners with four equivalent O(2)Sr2CaYCu2 octahedra, corners with four equivalent O(3)SrCuPb4 octahedra, edges with four equivalent O(1)Sr4CuPb octahedra, and edges with four equivalent O(4)SrCuPb4 octahedra. The corner-sharing octahedral tilt angles range from 0-45°. In the fourth O site, O(4) is bonded to one Sr(2), one Cu(2), and four equivalent Pb(1) atoms to form distorted OSrCuPb4 octahedra that share  a cornercorner with one O(3)SrCuPb4 octahedra, corners with four equivalent O(2)Sr2CaYCu2 octahedra, corners with four equivalent O(4)SrCuPb4 octahedra, edges with four equivalent O(1)Sr4CuPb octahedra, and edges with four equivalent O(3)SrCuPb4 octahedra. The corner-sharing octahedral tilt angles range from 0-43°.
Sr4CaYCu6(PbO4)4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. The Sr(1)-O(3) bond length is 2.66 Å. All Sr(1)-O(1) bond lengths are 2.76 Å. All Sr(1)-O(2) bond lengths are 2.77 Å. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(1), and four equivalent O(2) atoms. The Sr(2)-O(4) bond length is 2.64 Å. All Sr(2)-O(1) bond lengths are 2.75 Å. All Sr(2)-O(2) bond lengths are 2.74 Å. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. All Ca(1)-O(2) bond lengths are 2.48 Å. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. All Y(1)-O(2) bond lengths are 2.42 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1) and four equivalent O(2) atoms to form CuO5 square pyramids that share  a cornercorner with one Pb(1)O5 square pyramid and corners with four equivalent Cu(1)O5 square pyramids. The Cu(1)-O(1) bond length is 2.33 Å. All Cu(1)-O(2) bond lengths are 1.92 Å. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(3) and one O(4) atom. The Cu(2)-O(3) bond length is 1.86 Å. The Cu(2)-O(4) bond length is 1.86 Å. Pb(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted PbO5 square pyramids that share  a cornercorner with one Cu(1)O5 square pyramid, corners with four equivalent Pb(1)O5 square pyramids, and edges with four equivalent Pb(1)O5 square pyramids. The Pb(1)-O(1) bond length is 2.18 Å. Both Pb(1)-O(3) bond lengths are 2.70 Å. Both Pb(1)-O(4) bond lengths are 2.70 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Cu(1), and one Pb(1) atom to form distorted OSr4CuPb octahedra that share corners with four equivalent O(1)Sr4CuPb octahedra, corners with eight equivalent O(2)Sr2CaYCu2 octahedra, edges with two equivalent O(3)SrCuPb4 octahedra, edges with two equivalent O(4)SrCuPb4 octahedra, edges with four equivalent O(1)Sr4CuPb octahedra, and faces with four equivalent O(2)Sr2CaYCu2 octahedra. The corner-sharing octahedral tilt angles range from 22-52°. In the second O site, O(2) is bonded to one Sr(1), one Sr(2), one Ca(1), one Y(1), and two equivalent Cu(1) atoms to form distorted OSr2CaYCu2 octahedra that share  a cornercorner with one O(3)SrCuPb4 octahedra,  a cornercorner with one O(4)SrCuPb4 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra, corners with eight equivalent O(2)Sr2CaYCu2 octahedra, edges with three equivalent O(2)Sr2CaYCu2 octahedra, faces with two equivalent O(1)Sr4CuPb octahedra, and faces with four equivalent O(2)Sr2CaYCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the third O site, O(3) is bonded to one Sr(1), one Cu(2), and four equivalent Pb(1) atoms to form distorted OSrCuPb4 octahedra that share  a cornercorner with one O(4)SrCuPb4 octahedra, corners with four equivalent O(2)Sr2CaYCu2 octahedra, corners with four equivalent O(3)SrCuPb4 octahedra, edges with four equivalent O(1)Sr4CuPb octahedra, and edges with four equivalent O(4)SrCuPb4 octahedra. The corner-sharing octahedral tilt angles range from 0-45°. In the fourth O site, O(4) is bonded to one Sr(2), one Cu(2), and four equivalent Pb(1) atoms to form distorted OSrCuPb4 octahedra that share  a cornercorner with one O(3)SrCuPb4 octahedra, corners with four equivalent O(2)Sr2CaYCu2 octahedra, corners with four equivalent O(4)SrCuPb4 octahedra, edges with four equivalent O(1)Sr4CuPb octahedra, and edges with four equivalent O(3)SrCuPb4 octahedra. The corner-sharing octahedral tilt angles range from 0-43°.