The material described by Cu5(PO6)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(6), and two equivalent O(5) atoms. In the third Cu site, Cu(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-67°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one P(1) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one Cu(3) and one P(1) atom. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one P(1) atom. In the sixth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Cu(3) and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Cu5(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.330
_cell_length_b   4.589
_cell_length_c   8.937
_cell_angle_alpha   87.169
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   423.112
_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
  Cu  Cu0  1  0.500  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.432  0.952  0.863  1.0
  Cu  Cu3  1  0.932  0.048  0.637  1.0
  Cu  Cu4  1  0.568  0.048  0.137  1.0
  Cu  Cu5  1  0.068  0.952  0.363  1.0
  Cu  Cu6  1  0.237  0.028  0.632  1.0
  Cu  Cu7  1  0.737  0.972  0.868  1.0
  Cu  Cu8  1  0.763  0.972  0.368  1.0
  Cu  Cu9  1  0.263  0.028  0.132  1.0
  P  P10  1  0.195  0.514  0.886  1.0
  P  P11  1  0.695  0.486  0.614  1.0
  P  P12  1  0.805  0.486  0.114  1.0
  P  P13  1  0.305  0.514  0.386  1.0
  O  O14  1  0.378  0.699  0.500  1.0
  O  O15  1  0.878  0.301  1.000  1.0
  O  O16  1  0.622  0.301  0.500  1.0
  O  O17  1  0.122  0.699  0.000  1.0
  O  O18  1  0.287  0.732  0.789  1.0
  O  O19  1  0.787  0.268  0.711  1.0
  O  O20  1  0.713  0.268  0.211  1.0
  O  O21  1  0.213  0.732  0.289  1.0
  O  O22  1  0.114  0.331  0.787  1.0
  O  O23  1  0.614  0.669  0.713  1.0
  O  O24  1  0.886  0.669  0.213  1.0
  O  O25  1  0.386  0.331  0.287  1.0
  O  O26  1  0.295  0.326  0.979  1.0
  O  O27  1  0.795  0.674  0.521  1.0
  O  O28  1  0.705  0.674  0.021  1.0
  O  O29  1  0.205  0.326  0.479  1.0
  O  O30  1  0.079  0.855  0.571  1.0
  O  O31  1  0.579  0.145  0.929  1.0
  O  O32  1  0.921  0.145  0.429  1.0
  O  O33  1  0.421  0.855  0.071  1.0
  O  O34  1  0.413  0.136  0.669  1.0
  O  O35  1  0.913  0.864  0.831  1.0
  O  O36  1  0.587  0.864  0.331  1.0
  O  O37  1  0.087  0.136  0.169  1.0
[/CIF]
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The material described by Cu5(PO6)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(6), and two equivalent O(5) atoms. In the third Cu site, Cu(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-67°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one P(1) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one Cu(3) and one P(1) atom. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one P(1) atom. In the sixth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Cu(3) and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Cu5(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.330
_cell_length_b   4.589
_cell_length_c   8.937
_cell_angle_alpha   87.169
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   423.112
_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
  Cu  Cu0  1  0.500  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.432  0.952  0.863  1.0
  Cu  Cu3  1  0.932  0.048  0.637  1.0
  Cu  Cu4  1  0.568  0.048  0.137  1.0
  Cu  Cu5  1  0.068  0.952  0.363  1.0
  Cu  Cu6  1  0.237  0.028  0.632  1.0
  Cu  Cu7  1  0.737  0.972  0.868  1.0
  Cu  Cu8  1  0.763  0.972  0.368  1.0
  Cu  Cu9  1  0.263  0.028  0.132  1.0
  P  P10  1  0.195  0.514  0.886  1.0
  P  P11  1  0.695  0.486  0.614  1.0
  P  P12  1  0.805  0.486  0.114  1.0
  P  P13  1  0.305  0.514  0.386  1.0
  O  O14  1  0.378  0.699  0.500  1.0
  O  O15  1  0.878  0.301  1.000  1.0
  O  O16  1  0.622  0.301  0.500  1.0
  O  O17  1  0.122  0.699  0.000  1.0
  O  O18  1  0.287  0.732  0.789  1.0
  O  O19  1  0.787  0.268  0.711  1.0
  O  O20  1  0.713  0.268  0.211  1.0
  O  O21  1  0.213  0.732  0.289  1.0
  O  O22  1  0.114  0.331  0.787  1.0
  O  O23  1  0.614  0.669  0.713  1.0
  O  O24  1  0.886  0.669  0.213  1.0
  O  O25  1  0.386  0.331  0.287  1.0
  O  O26  1  0.295  0.326  0.979  1.0
  O  O27  1  0.795  0.674  0.521  1.0
  O  O28  1  0.705  0.674  0.021  1.0
  O  O29  1  0.205  0.326  0.479  1.0
  O  O30  1  0.079  0.855  0.571  1.0
  O  O31  1  0.579  0.145  0.929  1.0
  O  O32  1  0.921  0.145  0.429  1.0
  O  O33  1  0.421  0.855  0.071  1.0
  O  O34  1  0.413  0.136  0.669  1.0
  O  O35  1  0.913  0.864  0.831  1.0
  O  O36  1  0.587  0.864  0.331  1.0
  O  O37  1  0.087  0.136  0.169  1.0
[/CIF]
.