Sr3CaNi2(WO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to one O(11), one O(12), one O(5), one O(6), one O(8), one O(9), two equivalent O(2), and two equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), one O(8), one O(9), two equivalent O(2), and two equivalent O(3) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(6), one O(7), one O(8), one O(9), and two equivalent O(4) atoms. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(4), one O(5), one O(6), and one O(7) atom. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form WO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-25°. In the second W site, W(2) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form WO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-25°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-25°. In the second Ni site, Ni(2) is bonded to one O(11), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-25°. 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 Ca(1), one W(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one W(1), and one Ni(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one W(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Sr(3), one Ca(1), one W(1), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Ca(1), one W(2), and one Ni(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 Ca(1), one W(1), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(3), one Ca(1), one W(2), and one Ni(2) atom. In the eighth O site, O(8) is bonded to one Sr(1), one Sr(2), one Sr(3), one W(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OSr3NiW square pyramids. In the ninth O site, O(9) is bonded to one Sr(1), one Sr(2), one Sr(3), one W(2), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OSr3NiW square pyramids. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(3), one Ca(1), one W(1), and one Ni(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one W(2), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Ca(1), one W(1), and one Ni(1) atom.
Sr3CaNi2(WO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to one O(11), one O(12), one O(5), one O(6), one O(8), one O(9), two equivalent O(2), and two equivalent O(3) atoms. The Sr(1)-O(11) bond length is 2.78 Å. The Sr(1)-O(12) bond length is 2.72 Å. The Sr(1)-O(5) bond length is 2.71 Å. The Sr(1)-O(6) bond length is 2.81 Å. The Sr(1)-O(8) bond length is 2.54 Å. The Sr(1)-O(9) bond length is 2.54 Å. There is one shorter (2.68 Å) and one longer (3.02 Å) Sr(1)-O(2) bond length. There is one shorter (2.52 Å) and one longer (3.13 Å) Sr(1)-O(3) bond length. In the second Sr site, Sr(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), one O(8), one O(9), two equivalent O(2), and two equivalent O(3) atoms. The Sr(2)-O(10) bond length is 2.85 Å. The Sr(2)-O(11) bond length is 3.23 Å. The Sr(2)-O(12) bond length is 2.53 Å. The Sr(2)-O(5) bond length is 2.52 Å. The Sr(2)-O(6) bond length is 3.24 Å. The Sr(2)-O(7) bond length is 2.83 Å. The Sr(2)-O(8) bond length is 2.78 Å. The Sr(2)-O(9) bond length is 2.79 Å. There is one shorter (2.51 Å) and one longer (3.12 Å) Sr(2)-O(2) bond length. There is one shorter (2.62 Å) and one longer (3.08 Å) Sr(2)-O(3) bond length. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(6), one O(7), one O(8), one O(9), and two equivalent O(4) atoms. The Sr(3)-O(1) bond length is 2.52 Å. The Sr(3)-O(10) bond length is 2.72 Å. The Sr(3)-O(11) bond length is 2.55 Å. The Sr(3)-O(6) bond length is 2.54 Å. The Sr(3)-O(7) bond length is 2.73 Å. The Sr(3)-O(8) bond length is 2.77 Å. The Sr(3)-O(9) bond length is 2.74 Å. There is one shorter (2.70 Å) and one longer (3.03 Å) Sr(3)-O(4) bond length. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(4), one O(5), one O(6), and one O(7) atom. The Ca(1)-O(1) bond length is 2.46 Å. The Ca(1)-O(10) bond length is 2.46 Å. The Ca(1)-O(11) bond length is 2.71 Å. The Ca(1)-O(12) bond length is 2.78 Å. The Ca(1)-O(4) bond length is 2.42 Å. The Ca(1)-O(5) bond length is 2.78 Å. The Ca(1)-O(6) bond length is 2.68 Å. The Ca(1)-O(7) bond length is 2.47 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form WO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-25°. The W(1)-O(10) bond length is 1.96 Å. The W(1)-O(12) bond length is 1.95 Å. The W(1)-O(2) bond length is 1.96 Å. The W(1)-O(4) bond length is 1.95 Å. The W(1)-O(6) bond length is 1.96 Å. The W(1)-O(8) bond length is 1.95 Å. In the second W site, W(2) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form WO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-25°. The W(2)-O(1) bond length is 1.94 Å. The W(2)-O(11) bond length is 1.95 Å. The W(2)-O(3) bond length is 1.96 Å. The W(2)-O(5) bond length is 1.96 Å. The W(2)-O(7) bond length is 1.96 Å. The W(2)-O(9) bond length is 1.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-25°. The Ni(1)-O(1) bond length is 2.07 Å. The Ni(1)-O(10) bond length is 2.12 Å. The Ni(1)-O(12) bond length is 2.10 Å. The Ni(1)-O(3) bond length is 2.11 Å. The Ni(1)-O(6) bond length is 2.10 Å. The Ni(1)-O(8) bond length is 2.09 Å. In the second Ni site, Ni(2) is bonded to one O(11), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-25°. The Ni(2)-O(11) bond length is 2.09 Å. The Ni(2)-O(2) bond length is 2.12 Å. The Ni(2)-O(4) bond length is 2.08 Å. The Ni(2)-O(5) bond length is 2.10 Å. The Ni(2)-O(7) bond length is 2.13 Å. The Ni(2)-O(9) bond length is 2.08 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 Ca(1), one W(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one W(1), and one Ni(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one W(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Sr(3), one Ca(1), one W(1), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Ca(1), one W(2), and one Ni(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 Ca(1), one W(1), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(3), one Ca(1), one W(2), and one Ni(2) atom. In the eighth O site, O(8) is bonded to one Sr(1), one Sr(2), one Sr(3), one W(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OSr3NiW square pyramids. In the ninth O site, O(9) is bonded to one Sr(1), one Sr(2), one Sr(3), one W(2), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OSr3NiW square pyramids. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(3), one Ca(1), one W(1), and one Ni(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one W(2), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Ca(1), one W(1), and one Ni(1) atom.