The structure described by Cu5(PO6)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(6) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted square co-planar geometry to one O(3), one O(6), and two equivalent O(5) atoms. 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 two equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-74°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(4) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2), one Cu(3), and one Cu(4) atom. is represented by the CIF card [CIF]
data_Cu5(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.572
_cell_length_b   5.744
_cell_length_c   8.427
_cell_angle_alpha   76.073
_cell_angle_beta   89.601
_cell_angle_gamma   84.526
_symmetry_Int_Tables_number   1
_cell_volume   213.774
_cell_formula_units_Z   1
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  0.000  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.053  0.042  0.330  1.0
  Cu  Cu4  1  0.947  0.958  0.670  1.0
  P  P5  1  0.506  0.657  0.230  1.0
  P  P6  1  0.494  0.343  0.770  1.0
  O  O7  1  0.695  0.688  0.072  1.0
  O  O8  1  0.305  0.312  0.928  1.0
  O  O9  1  0.696  0.697  0.370  1.0
  O  O10  1  0.304  0.303  0.630  1.0
  O  O11  1  0.289  0.901  0.184  1.0
  O  O12  1  0.711  0.099  0.816  1.0
  O  O13  1  0.675  0.555  0.734  1.0
  O  O14  1  0.325  0.445  0.266  1.0
  O  O15  1  0.142  0.802  0.524  1.0
  O  O16  1  0.858  0.198  0.476  1.0
  O  O17  1  0.126  0.784  0.873  1.0
  O  O18  1  0.874  0.216  0.127  1.0
[/CIF]
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The structure described by Cu5(PO6)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(6) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted square co-planar geometry to one O(3), one O(6), and two equivalent O(5) atoms. 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 two equivalent Cu(1)O6 octahedra and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-74°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(4) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2), one Cu(3), and one Cu(4) atom. is represented by the CIF card [CIF]
data_Cu5(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.572
_cell_length_b   5.744
_cell_length_c   8.427
_cell_angle_alpha   76.073
_cell_angle_beta   89.601
_cell_angle_gamma   84.526
_symmetry_Int_Tables_number   1
_cell_volume   213.774
_cell_formula_units_Z   1
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  0.000  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.053  0.042  0.330  1.0
  Cu  Cu4  1  0.947  0.958  0.670  1.0
  P  P5  1  0.506  0.657  0.230  1.0
  P  P6  1  0.494  0.343  0.770  1.0
  O  O7  1  0.695  0.688  0.072  1.0
  O  O8  1  0.305  0.312  0.928  1.0
  O  O9  1  0.696  0.697  0.370  1.0
  O  O10  1  0.304  0.303  0.630  1.0
  O  O11  1  0.289  0.901  0.184  1.0
  O  O12  1  0.711  0.099  0.816  1.0
  O  O13  1  0.675  0.555  0.734  1.0
  O  O14  1  0.325  0.445  0.266  1.0
  O  O15  1  0.142  0.802  0.524  1.0
  O  O16  1  0.858  0.198  0.476  1.0
  O  O17  1  0.126  0.784  0.873  1.0
  O  O18  1  0.874  0.216  0.127  1.0
[/CIF]
.