Ca2WCuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 11-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. W(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form WO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CuO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one W(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one W(1), and one Cu(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ca(2), two equivalent Ca(1), one W(1), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), one W(1), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), one W(1), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2), two equivalent Ca(1), one W(1), and one Cu(1) atom.
Ca2WCuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 11-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. The Ca(1)-O(1) bond length is 2.42 Å. There is one shorter (2.79 Å) and one longer (2.88 Å) Ca(1)-O(2) bond length. There is one shorter (2.66 Å) and one longer (3.03 Å) Ca(1)-O(3) bond length. There is one shorter (2.57 Å) and one longer (3.07 Å) Ca(1)-O(4) bond length. There is one shorter (2.55 Å) and one longer (3.04 Å) Ca(1)-O(5) bond length. There is one shorter (2.55 Å) and one longer (3.12 Å) Ca(1)-O(6) bond length. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. The Ca(2)-O(2) bond length is 2.47 Å. The Ca(2)-O(3) bond length is 2.59 Å. The Ca(2)-O(4) bond length is 2.56 Å. The Ca(2)-O(5) bond length is 2.53 Å. The Ca(2)-O(6) bond length is 2.49 Å. There is one shorter (2.84 Å) and one longer (2.85 Å) Ca(2)-O(1) bond length. W(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form WO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. The W(1)-O(1) bond length is 1.93 Å. The W(1)-O(2) bond length is 1.93 Å. The W(1)-O(3) bond length is 1.91 Å. The W(1)-O(4) bond length is 1.91 Å. The W(1)-O(5) bond length is 1.97 Å. The W(1)-O(6) bond length is 1.97 Å. Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CuO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. The Cu(1)-O(1) bond length is 1.97 Å. The Cu(1)-O(2) bond length is 1.97 Å. The Cu(1)-O(3) bond length is 2.10 Å. The Cu(1)-O(4) bond length is 2.22 Å. The Cu(1)-O(5) bond length is 2.05 Å. The Cu(1)-O(6) bond length is 1.99 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one W(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one W(1), and one Cu(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ca(2), two equivalent Ca(1), one W(1), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), one W(1), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), one W(1), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2), two equivalent Ca(1), one W(1), and one Cu(1) atom.