Sr4CaY2(RuO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one O(11), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the fourth Sr site, Sr(4) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(7), one O(8), and one O(9) atom. Ca(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), and one O(5) atom. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form YO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra and corners with four equivalent Ru(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-31°. In the second Y site, Y(2) is bonded to one O(1), one O(11), one O(3), one O(6), one O(8), and one O(9) atom to form distorted YO6 octahedra that share corners with two equivalent Ru(2)O6 octahedra and corners with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-38°. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form RuO6 octahedra that share corners with two equivalent Y(1)O6 octahedra and corners with four equivalent Y(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-38°. In the second Ru site, Ru(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom to form RuO6 octahedra that share corners with two equivalent Y(2)O6 octahedra and corners with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-37°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(4), one Y(2), and one Ru(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(4), one Y(1), and one Ru(1) atom. In the third O site, O(3) is bonded to one Sr(1), one Sr(2), one Ca(1), one Y(2), and one Ru(2) atom to form a mixture of distorted corner and edge-sharing OSr2CaYRu trigonal bipyramids. In the fourth O site, O(4) is bonded to one Sr(1), one Sr(2), one Ca(1), one Y(1), and one Ru(1) atom to form a mixture of distorted corner and edge-sharing OSr2CaYRu square pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(3), one Ca(1), one Y(1), and one Ru(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Y(2), and one Ru(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(4), one Y(1), and one Ru(2) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Y(2), and one Ru(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), one Sr(4), one Y(2), and one Ru(1) atom. In the tenth O site, O(10) is bonded to one Sr(3), one Sr(4), one Ca(1), one Y(1), and one Ru(2) atom to form distorted edge-sharing OSr2CaYRu square pyramids. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(4), one Ca(1), one Y(2), and one Ru(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one Y(1), and one Ru(2) atom.
Sr4CaY2(RuO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one O(11), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. The Sr(1)-O(11) bond length is 2.53 Å. The Sr(1)-O(3) bond length is 2.57 Å. The Sr(1)-O(4) bond length is 2.35 Å. The Sr(1)-O(6) bond length is 2.40 Å. The Sr(1)-O(8) bond length is 3.10 Å. The Sr(1)-O(9) bond length is 2.33 Å. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. The Sr(2)-O(11) bond length is 2.68 Å. The Sr(2)-O(3) bond length is 2.53 Å. The Sr(2)-O(4) bond length is 2.54 Å. The Sr(2)-O(5) bond length is 2.53 Å. The Sr(2)-O(6) bond length is 2.54 Å. The Sr(2)-O(8) bond length is 2.77 Å. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Sr(3)-O(1) bond length is 2.87 Å. The Sr(3)-O(10) bond length is 2.67 Å. The Sr(3)-O(2) bond length is 2.56 Å. The Sr(3)-O(5) bond length is 3.04 Å. The Sr(3)-O(6) bond length is 2.92 Å. The Sr(3)-O(7) bond length is 2.64 Å. The Sr(3)-O(8) bond length is 2.63 Å. The Sr(3)-O(9) bond length is 2.71 Å. In the fourth Sr site, Sr(4) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(7), one O(8), and one O(9) atom. The Sr(4)-O(1) bond length is 2.52 Å. The Sr(4)-O(10) bond length is 2.45 Å. The Sr(4)-O(11) bond length is 3.20 Å. The Sr(4)-O(2) bond length is 2.73 Å. The Sr(4)-O(7) bond length is 2.77 Å. The Sr(4)-O(8) bond length is 2.69 Å. The Sr(4)-O(9) bond length is 2.75 Å. Ca(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), and one O(5) atom. The Ca(1)-O(10) bond length is 2.23 Å. The Ca(1)-O(11) bond length is 2.79 Å. The Ca(1)-O(12) bond length is 2.34 Å. The Ca(1)-O(3) bond length is 2.45 Å. The Ca(1)-O(4) bond length is 2.25 Å. The Ca(1)-O(5) bond length is 2.28 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form YO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra and corners with four equivalent Ru(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-31°. The Y(1)-O(10) bond length is 2.37 Å. The Y(1)-O(12) bond length is 2.21 Å. The Y(1)-O(2) bond length is 2.21 Å. The Y(1)-O(4) bond length is 2.49 Å. The Y(1)-O(5) bond length is 2.35 Å. The Y(1)-O(7) bond length is 2.20 Å. In the second Y site, Y(2) is bonded to one O(1), one O(11), one O(3), one O(6), one O(8), and one O(9) atom to form distorted YO6 octahedra that share corners with two equivalent Ru(2)O6 octahedra and corners with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-38°. The Y(2)-O(1) bond length is 2.15 Å. The Y(2)-O(11) bond length is 2.25 Å. The Y(2)-O(3) bond length is 2.70 Å. The Y(2)-O(6) bond length is 2.26 Å. The Y(2)-O(8) bond length is 2.24 Å. The Y(2)-O(9) bond length is 2.30 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form RuO6 octahedra that share corners with two equivalent Y(1)O6 octahedra and corners with four equivalent Y(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-38°. The Ru(1)-O(11) bond length is 2.05 Å. The Ru(1)-O(2) bond length is 1.98 Å. The Ru(1)-O(4) bond length is 2.20 Å. The Ru(1)-O(6) bond length is 2.08 Å. The Ru(1)-O(8) bond length is 2.04 Å. The Ru(1)-O(9) bond length is 2.11 Å. In the second Ru site, Ru(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom to form RuO6 octahedra that share corners with two equivalent Y(2)O6 octahedra and corners with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-37°. The Ru(2)-O(1) bond length is 2.03 Å. The Ru(2)-O(10) bond length is 2.11 Å. The Ru(2)-O(12) bond length is 2.07 Å. The Ru(2)-O(3) bond length is 2.07 Å. The Ru(2)-O(5) bond length is 2.05 Å. The Ru(2)-O(7) bond length is 2.00 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(4), one Y(2), and one Ru(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(4), one Y(1), and one Ru(1) atom. In the third O site, O(3) is bonded to one Sr(1), one Sr(2), one Ca(1), one Y(2), and one Ru(2) atom to form a mixture of distorted corner and edge-sharing OSr2CaYRu trigonal bipyramids. In the fourth O site, O(4) is bonded to one Sr(1), one Sr(2), one Ca(1), one Y(1), and one Ru(1) atom to form a mixture of distorted corner and edge-sharing OSr2CaYRu square pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(3), one Ca(1), one Y(1), and one Ru(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Y(2), and one Ru(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(4), one Y(1), and one Ru(2) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Y(2), and one Ru(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), one Sr(4), one Y(2), and one Ru(1) atom. In the tenth O site, O(10) is bonded to one Sr(3), one Sr(4), one Ca(1), one Y(1), and one Ru(2) atom to form distorted edge-sharing OSr2CaYRu square pyramids. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(4), one Ca(1), one Y(2), and one Ru(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one Y(1), and one Ru(2) atom.