The material described by CrCu(PO4)2 crystallizes in the monoclinic P2_1/m space group. Cr(1) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra 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 rectangular see-saw-like geometry to one O(2), one O(6), 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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-52°. 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 Cr(1)O6 octahedra and  an edgeedge with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(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 bent 120 degrees geometry to one Cr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cr(1), one Cu(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(2) atom. is represented by the CIF file [CIF]
data_CrCu(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.105
_cell_length_b   5.927
_cell_length_c   4.953
_cell_angle_alpha   89.980
_cell_angle_beta   95.550
_cell_angle_gamma   90.023
_symmetry_Int_Tables_number   1
_cell_volume   295.238
_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
  Cr  Cr0  1  0.212  0.750  0.458  1.0
  Cr  Cr1  1  0.788  0.250  0.542  1.0
  Cu  Cu2  1  0.305  0.250  0.854  1.0
  Cu  Cu3  1  0.695  0.750  0.146  1.0
  P  P4  1  0.098  0.250  0.389  1.0
  P  P5  1  0.393  0.750  0.945  1.0
  P  P6  1  0.607  0.250  0.055  1.0
  P  P7  1  0.902  0.750  0.611  1.0
  O  O8  1  0.054  0.750  0.659  1.0
  O  O9  1  0.131  0.250  0.706  1.0
  O  O10  1  0.160  0.037  0.268  1.0
  O  O11  1  0.159  0.463  0.268  1.0
  O  O12  1  0.321  0.944  0.764  1.0
  O  O13  1  0.321  0.556  0.764  1.0
  O  O14  1  0.370  0.750  0.241  1.0
  O  O15  1  0.458  0.250  0.096  1.0
  O  O16  1  0.542  0.750  0.904  1.0
  O  O17  1  0.630  0.250  0.759  1.0
  O  O18  1  0.679  0.056  0.236  1.0
  O  O19  1  0.679  0.444  0.236  1.0
  O  O20  1  0.841  0.537  0.732  1.0
  O  O21  1  0.841  0.963  0.732  1.0
  O  O22  1  0.869  0.750  0.294  1.0
  O  O23  1  0.946  0.250  0.341  1.0
[/CIF]
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The material described by CrCu(PO4)2 crystallizes in the monoclinic P2_1/m space group. Cr(1) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra 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 rectangular see-saw-like geometry to one O(2), one O(6), 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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-52°. 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 Cr(1)O6 octahedra and  an edgeedge with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(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 bent 120 degrees geometry to one Cr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cr(1), one Cu(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(2) atom. is represented by the CIF file [CIF]
data_CrCu(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.105
_cell_length_b   5.927
_cell_length_c   4.953
_cell_angle_alpha   89.980
_cell_angle_beta   95.550
_cell_angle_gamma   90.023
_symmetry_Int_Tables_number   1
_cell_volume   295.238
_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
  Cr  Cr0  1  0.212  0.750  0.458  1.0
  Cr  Cr1  1  0.788  0.250  0.542  1.0
  Cu  Cu2  1  0.305  0.250  0.854  1.0
  Cu  Cu3  1  0.695  0.750  0.146  1.0
  P  P4  1  0.098  0.250  0.389  1.0
  P  P5  1  0.393  0.750  0.945  1.0
  P  P6  1  0.607  0.250  0.055  1.0
  P  P7  1  0.902  0.750  0.611  1.0
  O  O8  1  0.054  0.750  0.659  1.0
  O  O9  1  0.131  0.250  0.706  1.0
  O  O10  1  0.160  0.037  0.268  1.0
  O  O11  1  0.159  0.463  0.268  1.0
  O  O12  1  0.321  0.944  0.764  1.0
  O  O13  1  0.321  0.556  0.764  1.0
  O  O14  1  0.370  0.750  0.241  1.0
  O  O15  1  0.458  0.250  0.096  1.0
  O  O16  1  0.542  0.750  0.904  1.0
  O  O17  1  0.630  0.250  0.759  1.0
  O  O18  1  0.679  0.056  0.236  1.0
  O  O19  1  0.679  0.444  0.236  1.0
  O  O20  1  0.841  0.537  0.732  1.0
  O  O21  1  0.841  0.963  0.732  1.0
  O  O22  1  0.869  0.750  0.294  1.0
  O  O23  1  0.946  0.250  0.341  1.0
[/CIF]
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