The compound described by TiCu(PO4)2 crystallizes in the monoclinic P2_1/m space group. Ti(1) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 pentagonal pyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. Cu(1) is bonded in a 6-coordinate geometry to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 pentagonal pyramids. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 pentagonal pyramid and  an edgeedge with one Ti(1)O6 pentagonal pyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Cu(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiCu(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.985
_cell_length_b   4.924
_cell_length_c   9.857
_cell_angle_alpha   89.230
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   290.455
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.750  0.473  0.777  1.0
  Ti  Ti1  1  0.250  0.527  0.223  1.0
  Cu  Cu2  1  0.250  0.919  0.716  1.0
  Cu  Cu3  1  0.750  0.081  0.284  1.0
  P  P4  1  0.250  0.433  0.899  1.0
  P  P5  1  0.750  0.910  0.597  1.0
  P  P6  1  0.250  0.090  0.403  1.0
  P  P7  1  0.750  0.567  0.101  1.0
  O  O8  1  0.750  0.649  0.948  1.0
  O  O9  1  0.250  0.743  0.888  1.0
  O  O10  1  0.040  0.304  0.829  1.0
  O  O11  1  0.460  0.304  0.829  1.0
  O  O12  1  0.944  0.752  0.672  1.0
  O  O13  1  0.556  0.752  0.672  1.0
  O  O14  1  0.750  0.213  0.632  1.0
  O  O15  1  0.250  0.138  0.554  1.0
  O  O16  1  0.750  0.862  0.446  1.0
  O  O17  1  0.250  0.787  0.368  1.0
  O  O18  1  0.056  0.248  0.328  1.0
  O  O19  1  0.444  0.248  0.328  1.0
  O  O20  1  0.540  0.696  0.171  1.0
  O  O21  1  0.960  0.696  0.171  1.0
  O  O22  1  0.750  0.257  0.112  1.0
  O  O23  1  0.250  0.351  0.052  1.0
[/CIF]
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The compound described by TiCu(PO4)2 crystallizes in the monoclinic P2_1/m space group. Ti(1) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 pentagonal pyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. Cu(1) is bonded in a 6-coordinate geometry to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 pentagonal pyramids. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 pentagonal pyramid and  an edgeedge with one Ti(1)O6 pentagonal pyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(1), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Cu(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiCu(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.985
_cell_length_b   4.924
_cell_length_c   9.857
_cell_angle_alpha   89.230
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   290.455
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.750  0.473  0.777  1.0
  Ti  Ti1  1  0.250  0.527  0.223  1.0
  Cu  Cu2  1  0.250  0.919  0.716  1.0
  Cu  Cu3  1  0.750  0.081  0.284  1.0
  P  P4  1  0.250  0.433  0.899  1.0
  P  P5  1  0.750  0.910  0.597  1.0
  P  P6  1  0.250  0.090  0.403  1.0
  P  P7  1  0.750  0.567  0.101  1.0
  O  O8  1  0.750  0.649  0.948  1.0
  O  O9  1  0.250  0.743  0.888  1.0
  O  O10  1  0.040  0.304  0.829  1.0
  O  O11  1  0.460  0.304  0.829  1.0
  O  O12  1  0.944  0.752  0.672  1.0
  O  O13  1  0.556  0.752  0.672  1.0
  O  O14  1  0.750  0.213  0.632  1.0
  O  O15  1  0.250  0.138  0.554  1.0
  O  O16  1  0.750  0.862  0.446  1.0
  O  O17  1  0.250  0.787  0.368  1.0
  O  O18  1  0.056  0.248  0.328  1.0
  O  O19  1  0.444  0.248  0.328  1.0
  O  O20  1  0.540  0.696  0.171  1.0
  O  O21  1  0.960  0.696  0.171  1.0
  O  O22  1  0.750  0.257  0.112  1.0
  O  O23  1  0.250  0.351  0.052  1.0
[/CIF]
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