The material structure described by 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.820
_cell_length_b   6.407
_cell_length_c   12.503
_cell_angle_alpha   84.160
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   702.944
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.166  0.151  0.018  1.0
  Ca  Ca1  1  0.834  0.849  0.982  1.0
  Ca  Ca2  1  0.666  0.849  0.482  1.0
  Ca  Ca3  1  0.334  0.151  0.518  1.0
  Ti  Ti4  1  0.459  0.088  0.830  1.0
  Ti  Ti5  1  0.041  0.088  0.330  1.0
  Ti  Ti6  1  0.090  0.597  0.151  1.0
  Ti  Ti7  1  0.959  0.912  0.670  1.0
  Ti  Ti8  1  0.910  0.403  0.849  1.0
  Ti  Ti9  1  0.590  0.403  0.349  1.0
  Ti  Ti10  1  0.410  0.597  0.651  1.0
  Ti  Ti11  1  0.541  0.912  0.170  1.0
  Cu  Cu12  1  0.183  0.759  0.844  1.0
  Cu  Cu13  1  0.056  0.391  0.629  1.0
  Cu  Cu14  1  0.944  0.609  0.371  1.0
  Cu  Cu15  1  0.817  0.241  0.156  1.0
  Cu  Cu16  1  0.317  0.759  0.344  1.0
  Cu  Cu17  1  0.444  0.391  0.129  1.0
  Cu  Cu18  1  0.683  0.241  0.656  1.0
  Cu  Cu19  1  0.556  0.609  0.871  1.0
  O  O20  1  0.240  0.023  0.362  1.0
  O  O21  1  0.004  0.672  0.615  1.0
  O  O22  1  0.581  0.188  0.447  1.0
  O  O23  1  0.081  0.812  0.053  1.0
  O  O24  1  0.260  0.023  0.862  1.0
  O  O25  1  0.760  0.977  0.638  1.0
  O  O26  1  0.095  0.111  0.610  1.0
  O  O27  1  0.891  0.509  0.143  1.0
  O  O28  1  0.609  0.509  0.643  1.0
  O  O29  1  0.879  0.313  0.705  1.0
  O  O30  1  0.379  0.687  0.795  1.0
  O  O31  1  0.109  0.491  0.857  1.0
  O  O32  1  0.905  0.889  0.390  1.0
  O  O33  1  0.513  0.855  0.318  1.0
  O  O34  1  0.257  0.441  0.602  1.0
  O  O35  1  0.243  0.441  0.102  1.0
  O  O36  1  0.013  0.145  0.182  1.0
  O  O37  1  0.391  0.491  0.357  1.0
  O  O38  1  0.487  0.145  0.682  1.0
  O  O39  1  0.419  0.812  0.553  1.0
  O  O40  1  0.496  0.672  0.115  1.0
  O  O41  1  0.121  0.687  0.295  1.0
  O  O42  1  0.740  0.977  0.138  1.0
  O  O43  1  0.405  0.111  0.110  1.0
  O  O44  1  0.919  0.188  0.947  1.0
  O  O45  1  0.757  0.559  0.898  1.0
  O  O46  1  0.996  0.328  0.385  1.0
  O  O47  1  0.504  0.328  0.885  1.0
  O  O48  1  0.595  0.889  0.890  1.0
  O  O49  1  0.743  0.559  0.398  1.0
  O  O50  1  0.621  0.313  0.205  1.0
  O  O51  1  0.987  0.855  0.818  1.0
[/CIF]
.
The material structure described by 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.820
_cell_length_b   6.407
_cell_length_c   12.503
_cell_angle_alpha   84.160
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   702.944
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.166  0.151  0.018  1.0
  Ca  Ca1  1  0.834  0.849  0.982  1.0
  Ca  Ca2  1  0.666  0.849  0.482  1.0
  Ca  Ca3  1  0.334  0.151  0.518  1.0
  Ti  Ti4  1  0.459  0.088  0.830  1.0
  Ti  Ti5  1  0.041  0.088  0.330  1.0
  Ti  Ti6  1  0.090  0.597  0.151  1.0
  Ti  Ti7  1  0.959  0.912  0.670  1.0
  Ti  Ti8  1  0.910  0.403  0.849  1.0
  Ti  Ti9  1  0.590  0.403  0.349  1.0
  Ti  Ti10  1  0.410  0.597  0.651  1.0
  Ti  Ti11  1  0.541  0.912  0.170  1.0
  Cu  Cu12  1  0.183  0.759  0.844  1.0
  Cu  Cu13  1  0.056  0.391  0.629  1.0
  Cu  Cu14  1  0.944  0.609  0.371  1.0
  Cu  Cu15  1  0.817  0.241  0.156  1.0
  Cu  Cu16  1  0.317  0.759  0.344  1.0
  Cu  Cu17  1  0.444  0.391  0.129  1.0
  Cu  Cu18  1  0.683  0.241  0.656  1.0
  Cu  Cu19  1  0.556  0.609  0.871  1.0
  O  O20  1  0.240  0.023  0.362  1.0
  O  O21  1  0.004  0.672  0.615  1.0
  O  O22  1  0.581  0.188  0.447  1.0
  O  O23  1  0.081  0.812  0.053  1.0
  O  O24  1  0.260  0.023  0.862  1.0
  O  O25  1  0.760  0.977  0.638  1.0
  O  O26  1  0.095  0.111  0.610  1.0
  O  O27  1  0.891  0.509  0.143  1.0
  O  O28  1  0.609  0.509  0.643  1.0
  O  O29  1  0.879  0.313  0.705  1.0
  O  O30  1  0.379  0.687  0.795  1.0
  O  O31  1  0.109  0.491  0.857  1.0
  O  O32  1  0.905  0.889  0.390  1.0
  O  O33  1  0.513  0.855  0.318  1.0
  O  O34  1  0.257  0.441  0.602  1.0
  O  O35  1  0.243  0.441  0.102  1.0
  O  O36  1  0.013  0.145  0.182  1.0
  O  O37  1  0.391  0.491  0.357  1.0
  O  O38  1  0.487  0.145  0.682  1.0
  O  O39  1  0.419  0.812  0.553  1.0
  O  O40  1  0.496  0.672  0.115  1.0
  O  O41  1  0.121  0.687  0.295  1.0
  O  O42  1  0.740  0.977  0.138  1.0
  O  O43  1  0.405  0.111  0.110  1.0
  O  O44  1  0.919  0.188  0.947  1.0
  O  O45  1  0.757  0.559  0.898  1.0
  O  O46  1  0.996  0.328  0.385  1.0
  O  O47  1  0.504  0.328  0.885  1.0
  O  O48  1  0.595  0.889  0.890  1.0
  O  O49  1  0.743  0.559  0.398  1.0
  O  O50  1  0.621  0.313  0.205  1.0
  O  O51  1  0.987  0.855  0.818  1.0
[/CIF]
.