Sr2YTiCu2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(3), one O(5), one O(7), one O(9), and two equivalent O(13) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(6), one O(8), and two equivalent O(14) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(13), one O(2), one O(3), one O(5), one O(7), one O(9), and two equivalent O(11) atoms. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(14), one O(4), one O(6), one O(8), and two equivalent O(12) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a body-centered cubic geometry to one O(10), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Y site, Y(2) is bonded in a body-centered cubic geometry to one O(10), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(14), and one O(2) atom to form corner-sharing TiO4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(12), one O(13), and one O(2) atom to form corner-sharing TiO4 tetrahedra. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(5), one O(7), and one O(9) atom. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(10), one O(4), one O(6), and one O(8) atom. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one O(3), one O(5), one O(7), and one O(9) atom. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to one O(10), one O(4), one O(6), and one O(8) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(4), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(3), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded to one Sr(1), one Sr(3), one Y(1), one Y(2), one Cu(1), and one Cu(3) atom to form a mixture of corner, face, and edge-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-71°. In the fourth O site, O(4) is bonded to one Sr(2), one Sr(4), one Y(1), one Y(2), one Cu(2), and one Cu(4) atom to form a mixture of corner, face, and edge-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-71°. In the fifth O site, O(5) is bonded to one Sr(1), one Sr(3), one Y(1), one Y(2), one Cu(1), and one Cu(3) atom to form a mixture of corner, face, and edge-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-71°. In the sixth O site, O(6) is bonded to one Sr(2), one Sr(4), one Y(1), one Y(2), one Cu(2), and one Cu(4) atom to form a mixture of corner, face, and edge-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-71°. In the seventh O site, O(7) is bonded to one Sr(1), one Sr(3), one Y(1), one Y(2), one Cu(1), and one Cu(3) atom to form a mixture of distorted corner, face, and edge-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-71°. In the eighth O site, O(8) is bonded to one Sr(2), one Sr(4), one Y(1), one Y(2), one Cu(2), and one Cu(4) atom to form a mixture of distorted corner, face, and edge-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-71°. In the ninth O site, O(9) is bonded to one Sr(1), one Sr(3), one Y(1), one Y(2), one Cu(1), and one Cu(3) atom to form a mixture of distorted corner, face, and edge-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-71°. In the tenth O site, O(10) is bonded to one Sr(2), one Sr(4), one Y(1), one Y(2), one Cu(2), and one Cu(4) atom to form a mixture of distorted corner, face, and edge-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-71°. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Sr(1), two equivalent Sr(3), and one Ti(1) atom. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one Sr(2), two equivalent Sr(4), and one Ti(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Sr(3), two equivalent Sr(1), and one Ti(2) atom. In the fourteenth O site, O(14) is bonded in a 1-coordinate geometry to one Sr(4), two equivalent Sr(2), and one Ti(1) atom.
Sr2YTiCu2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(3), one O(5), one O(7), one O(9), and two equivalent O(13) atoms. The Sr(1)-O(1) bond length is 2.75 Å. The Sr(1)-O(11) bond length is 2.54 Å. The Sr(1)-O(3) bond length is 2.58 Å. The Sr(1)-O(5) bond length is 2.63 Å. The Sr(1)-O(7) bond length is 2.64 Å. The Sr(1)-O(9) bond length is 2.82 Å. There is one shorter (2.71 Å) and one longer (3.20 Å) Sr(1)-O(13) bond length. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(6), one O(8), and two equivalent O(14) atoms. The Sr(2)-O(10) bond length is 2.81 Å. The Sr(2)-O(12) bond length is 2.55 Å. The Sr(2)-O(2) bond length is 2.76 Å. The Sr(2)-O(4) bond length is 2.58 Å. The Sr(2)-O(6) bond length is 2.63 Å. The Sr(2)-O(8) bond length is 2.64 Å. There is one shorter (2.74 Å) and one longer (3.17 Å) Sr(2)-O(14) bond length. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(13), one O(2), one O(3), one O(5), one O(7), one O(9), and two equivalent O(11) atoms. The Sr(3)-O(13) bond length is 2.54 Å. The Sr(3)-O(2) bond length is 2.75 Å. The Sr(3)-O(3) bond length is 2.63 Å. The Sr(3)-O(5) bond length is 2.59 Å. The Sr(3)-O(7) bond length is 2.81 Å. The Sr(3)-O(9) bond length is 2.64 Å. There is one shorter (2.70 Å) and one longer (3.21 Å) Sr(3)-O(11) bond length. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(14), one O(4), one O(6), one O(8), and two equivalent O(12) atoms. The Sr(4)-O(1) bond length is 2.76 Å. The Sr(4)-O(10) bond length is 2.65 Å. The Sr(4)-O(14) bond length is 2.55 Å. The Sr(4)-O(4) bond length is 2.63 Å. The Sr(4)-O(6) bond length is 2.59 Å. The Sr(4)-O(8) bond length is 2.80 Å. There is one shorter (2.72 Å) and one longer (3.19 Å) Sr(4)-O(12) bond length. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a body-centered cubic geometry to one O(10), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Y(1)-O(10) bond length is 2.43 Å. The Y(1)-O(3) bond length is 2.52 Å. The Y(1)-O(4) bond length is 2.52 Å. The Y(1)-O(5) bond length is 2.40 Å. The Y(1)-O(6) bond length is 2.40 Å. The Y(1)-O(7) bond length is 2.56 Å. The Y(1)-O(8) bond length is 2.56 Å. The Y(1)-O(9) bond length is 2.42 Å. In the second Y site, Y(2) is bonded in a body-centered cubic geometry to one O(10), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Y(2)-O(10) bond length is 2.55 Å. The Y(2)-O(3) bond length is 2.40 Å. The Y(2)-O(4) bond length is 2.40 Å. The Y(2)-O(5) bond length is 2.51 Å. The Y(2)-O(6) bond length is 2.52 Å. The Y(2)-O(7) bond length is 2.43 Å. The Y(2)-O(8) bond length is 2.43 Å. The Y(2)-O(9) bond length is 2.56 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(14), and one O(2) atom to form corner-sharing TiO4 tetrahedra. The Ti(1)-O(1) bond length is 1.91 Å. The Ti(1)-O(11) bond length is 1.78 Å. The Ti(1)-O(14) bond length is 1.77 Å. The Ti(1)-O(2) bond length is 1.92 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(12), one O(13), and one O(2) atom to form corner-sharing TiO4 tetrahedra. The Ti(2)-O(1) bond length is 1.92 Å. The Ti(2)-O(12) bond length is 1.77 Å. The Ti(2)-O(13) bond length is 1.78 Å. The Ti(2)-O(2) bond length is 1.91 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(5), one O(7), and one O(9) atom. The Cu(1)-O(3) bond length is 1.99 Å. The Cu(1)-O(5) bond length is 2.00 Å. The Cu(1)-O(7) bond length is 1.97 Å. The Cu(1)-O(9) bond length is 1.97 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(10), one O(4), one O(6), and one O(8) atom. The Cu(2)-O(10) bond length is 1.97 Å. The Cu(2)-O(4) bond length is 1.99 Å. The Cu(2)-O(6) bond length is 2.00 Å. The Cu(2)-O(8) bond length is 1.97 Å. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one O(3), one O(5), one O(7), and one O(9) atom. The Cu(3)-O(3) bond length is 2.00 Å. The Cu(3)-O(5) bond length is 1.99 Å. The Cu(3)-O(7) bond length is 1.97 Å. The Cu(3)-O(9) bond length is 1.97 Å. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to one O(10), one O(4), one O(6), and one O(8) atom. The Cu(4)-O(10) bond length is 1.97 Å. The Cu(4)-O(4) bond length is 2.00 Å. The Cu(4)-O(6) bond length is 1.99 Å. The Cu(4)-O(8) bond length is 1.97 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(4), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(3), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded to one Sr(1), one Sr(3), one Y(1), one Y(2), one Cu(1), and one Cu(3) atom to form a mixture of corner, face, and edge-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-71°. In the fourth O site, O(4) is bonded to one Sr(2), one Sr(4), one Y(1), one Y(2), one Cu(2), and one Cu(4) atom to form a mixture of corner, face, and edge-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-71°. In the fifth O site, O(5) is bonded to one Sr(1), one Sr(3), one Y(1), one Y(2), one Cu(1), and one Cu(3) atom to form a mixture of corner, face, and edge-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-71°. In the sixth O site, O(6) is bonded to one Sr(2), one Sr(4), one Y(1), one Y(2), one Cu(2), and one Cu(4) atom to form a mixture of corner, face, and edge-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-71°. In the seventh O site, O(7) is bonded to one Sr(1), one Sr(3), one Y(1), one Y(2), one Cu(1), and one Cu(3) atom to form a mixture of distorted corner, face, and edge-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-71°. In the eighth O site, O(8) is bonded to one Sr(2), one Sr(4), one Y(1), one Y(2), one Cu(2), and one Cu(4) atom to form a mixture of distorted corner, face, and edge-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-71°. In the ninth O site, O(9) is bonded to one Sr(1), one Sr(3), one Y(1), one Y(2), one Cu(1), and one Cu(3) atom to form a mixture of distorted corner, face, and edge-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-71°. In the tenth O site, O(10) is bonded to one Sr(2), one Sr(4), one Y(1), one Y(2), one Cu(2), and one Cu(4) atom to form a mixture of distorted corner, face, and edge-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-71°. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Sr(1), two equivalent Sr(3), and one Ti(1) atom. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one Sr(2), two equivalent Sr(4), and one Ti(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Sr(3), two equivalent Sr(1), and one Ti(2) atom. In the fourteenth O site, O(14) is bonded in a 1-coordinate geometry to one Sr(4), two equivalent Sr(2), and one Ti(1) atom.