NiCu3(CO5)2 crystallizes in the monoclinic P2_1 space group. Ni(1) is bonded to one O(2), one O(3), two equivalent O(10), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(7), one O(9), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 60-61°. In the second Cu site, Cu(2) is bonded to one O(10), one O(8), two equivalent O(2), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the third Cu site, Cu(3) is bonded to one O(1), one O(4), two equivalent O(7), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 60-61°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Cu(3), two equivalent Cu(1), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ni(1), two equivalent Cu(2), and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one C(2) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(3) atoms. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to two equivalent Ni(1) and one Cu(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent Cu(3) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to two equivalent Ni(1) and one Cu(2) atom.
NiCu3(CO5)2 crystallizes in the monoclinic P2_1 space group. Ni(1) is bonded to one O(2), one O(3), two equivalent O(10), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. The Ni(1)-O(2) bond length is 2.14 Å. The Ni(1)-O(3) bond length is 2.10 Å. There is one shorter (1.94 Å) and one longer (1.97 Å) Ni(1)-O(10) bond length. There is one shorter (1.96 Å) and one longer (1.97 Å) Ni(1)-O(8) bond length. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(7), one O(9), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 60-61°. The Cu(1)-O(7) bond length is 1.92 Å. The Cu(1)-O(9) bond length is 1.86 Å. There is one shorter (1.95 Å) and one longer (2.46 Å) Cu(1)-O(1) bond length. There is one shorter (1.93 Å) and one longer (2.42 Å) Cu(1)-O(5) bond length. In the second Cu site, Cu(2) is bonded to one O(10), one O(8), two equivalent O(2), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. The Cu(2)-O(10) bond length is 1.84 Å. The Cu(2)-O(8) bond length is 1.88 Å. There is one shorter (1.94 Å) and one longer (2.45 Å) Cu(2)-O(2) bond length. There is one shorter (1.91 Å) and one longer (2.46 Å) Cu(2)-O(6) bond length. In the third Cu site, Cu(3) is bonded to one O(1), one O(4), two equivalent O(7), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 60-61°. The Cu(3)-O(1) bond length is 2.25 Å. The Cu(3)-O(4) bond length is 2.17 Å. There is one shorter (1.93 Å) and one longer (1.95 Å) Cu(3)-O(7) bond length. There is one shorter (1.92 Å) and one longer (1.94 Å) Cu(3)-O(9) bond length. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. The C(1)-O(1) bond length is 1.33 Å. The C(1)-O(3) bond length is 1.25 Å. The C(1)-O(5) bond length is 1.32 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. The C(2)-O(2) bond length is 1.33 Å. The C(2)-O(4) bond length is 1.25 Å. The C(2)-O(6) bond length is 1.31 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Cu(3), two equivalent Cu(1), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ni(1), two equivalent Cu(2), and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one C(2) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(3) atoms. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to two equivalent Ni(1) and one Cu(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent Cu(3) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to two equivalent Ni(1) and one Cu(2) atom.