CaCu crystallizes in the monoclinic P2_1/m space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent Cu(1), two equivalent Cu(4), and three equivalent Cu(5) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one Cu(1), two equivalent Cu(2), two equivalent Cu(3), and two equivalent Cu(4) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to three equivalent Cu(2) and four equivalent Cu(3) atoms. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to one Cu(3), two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cu(4) atoms. In the fifth Ca site, Ca(5) is bonded in a 7-coordinate geometry to one Cu(4), two equivalent Cu(1), and four equivalent Cu(5) atoms. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ca(4), two equivalent Ca(5), and two equivalent Cu(4) atoms. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to two equivalent Ca(2), two equivalent Ca(4), three equivalent Ca(3), and two equivalent Cu(3) atoms. In the third Cu site, Cu(3) is bonded in a 9-coordinate geometry to one Ca(4), two equivalent Ca(2), four equivalent Ca(3), and two equivalent Cu(2) atoms. In the fourth Cu site, Cu(4) is bonded in a 9-coordinate geometry to one Ca(5), two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(4), and two equivalent Cu(1) atoms. In the fifth Cu site, Cu(5) is bonded in a 9-coordinate geometry to three equivalent Ca(1), four equivalent Ca(5), and two equivalent Cu(5) atoms.
CaCu crystallizes in the monoclinic P2_1/m space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent Cu(1), two equivalent Cu(4), and three equivalent Cu(5) atoms. There is one shorter (2.99 Å) and one longer (3.25 Å) Ca(1)-Cu(1) bond length. Both Ca(1)-Cu(4) bond lengths are 3.09 Å. There is one shorter (3.01 Å) and two longer (3.10 Å) Ca(1)-Cu(5) bond lengths. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one Cu(1), two equivalent Cu(2), two equivalent Cu(3), and two equivalent Cu(4) atoms. The Ca(2)-Cu(1) bond length is 3.02 Å. There is one shorter (3.00 Å) and one longer (3.24 Å) Ca(2)-Cu(2) bond length. Both Ca(2)-Cu(3) bond lengths are 3.08 Å. Both Ca(2)-Cu(4) bond lengths are 3.10 Å. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to three equivalent Cu(2) and four equivalent Cu(3) atoms. There is one shorter (3.01 Å) and two longer (3.08 Å) Ca(3)-Cu(2) bond lengths. There are a spread of Ca(3)-Cu(3) bond distances ranging from 2.99-3.26 Å. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to one Cu(3), two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cu(4) atoms. The Ca(4)-Cu(3) bond length is 3.03 Å. Both Ca(4)-Cu(1) bond lengths are 3.10 Å. Both Ca(4)-Cu(2) bond lengths are 3.10 Å. There is one shorter (3.01 Å) and one longer (3.23 Å) Ca(4)-Cu(4) bond length. In the fifth Ca site, Ca(5) is bonded in a 7-coordinate geometry to one Cu(4), two equivalent Cu(1), and four equivalent Cu(5) atoms. The Ca(5)-Cu(4) bond length is 3.01 Å. Both Ca(5)-Cu(1) bond lengths are 3.09 Å. There are a spread of Ca(5)-Cu(5) bond distances ranging from 3.00-3.26 Å. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ca(4), two equivalent Ca(5), and two equivalent Cu(4) atoms. Both Cu(1)-Cu(4) bond lengths are 2.44 Å. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to two equivalent Ca(2), two equivalent Ca(4), three equivalent Ca(3), and two equivalent Cu(3) atoms. Both Cu(2)-Cu(3) bond lengths are 2.44 Å. In the third Cu site, Cu(3) is bonded in a 9-coordinate geometry to one Ca(4), two equivalent Ca(2), four equivalent Ca(3), and two equivalent Cu(2) atoms. In the fourth Cu site, Cu(4) is bonded in a 9-coordinate geometry to one Ca(5), two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(4), and two equivalent Cu(1) atoms. In the fifth Cu site, Cu(5) is bonded in a 9-coordinate geometry to three equivalent Ca(1), four equivalent Ca(5), and two equivalent Cu(5) atoms. Both Cu(5)-Cu(5) bond lengths are 2.44 Å.