CaTi2(CuO4)2 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(5), one O(7), one O(8), and two equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(4), and one O(7) atom. In the second Ti site, Ti(2) is bonded in a tetrahedral geometry to one O(3), one O(5), one O(6), and one O(8) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(5), one O(6), and one O(7) atom. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(4), one O(6), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one Cu(1) atom. In the second O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(2), and one Cu(2) atom. In the third O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Ti(1), and one Cu(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one Cu(2) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Ti(2) atom. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(1), and one Cu(2) atom. In the seventh O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Ti(2), and one Cu(1) atom. In the eighth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(2), one Cu(1), and one Cu(2) atom.
CaTi2(CuO4)2 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(5), one O(7), one O(8), and two equivalent O(3) atoms. The Ca(1)-O(1) bond length is 2.34 Å. The Ca(1)-O(4) bond length is 2.40 Å. The Ca(1)-O(5) bond length is 2.86 Å. The Ca(1)-O(7) bond length is 2.45 Å. The Ca(1)-O(8) bond length is 2.33 Å. There is one shorter (2.29 Å) and one longer (2.36 Å) Ca(1)-O(3) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(4), and one O(7) atom. The Ti(1)-O(1) bond length is 1.84 Å. The Ti(1)-O(2) bond length is 1.80 Å. The Ti(1)-O(4) bond length is 1.86 Å. The Ti(1)-O(7) bond length is 1.86 Å. In the second Ti site, Ti(2) is bonded in a tetrahedral geometry to one O(3), one O(5), one O(6), and one O(8) atom. The Ti(2)-O(3) bond length is 1.75 Å. The Ti(2)-O(5) bond length is 1.85 Å. The Ti(2)-O(6) bond length is 1.96 Å. The Ti(2)-O(8) bond length is 1.82 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(5), one O(6), and one O(7) atom. The Cu(1)-O(1) bond length is 1.85 Å. The Cu(1)-O(5) bond length is 1.83 Å. The Cu(1)-O(6) bond length is 1.91 Å. The Cu(1)-O(7) bond length is 1.85 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(4), one O(6), and one O(8) atom. The Cu(2)-O(2) bond length is 1.85 Å. The Cu(2)-O(4) bond length is 1.86 Å. The Cu(2)-O(6) bond length is 1.87 Å. The Cu(2)-O(8) bond length is 1.83 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one Cu(1) atom. In the second O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(2), and one Cu(2) atom. In the third O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Ti(1), and one Cu(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one Cu(2) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Ti(2) atom. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(1), and one Cu(2) atom. In the seventh O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Ti(2), and one Cu(1) atom. In the eighth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(2), one Cu(1), and one Cu(2) atom.