The material described by Na2Cu4P2O9Cl crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(4), two equivalent O(1), and one Cl(1) atom to form distorted CuClO4 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra, edges with two equivalent Cu(2)O6 octahedra, and  an edgeedge with one Cu(1)ClO4 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Cu(1)ClO4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. In the third Cu site, Cu(3) is bonded in a distorted T-shaped geometry to two equivalent O(3) and one Cl(1) atom. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Cu(2)O6 octahedra and corners with three equivalent Cu(1)ClO4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Cu(1), one Cu(2), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded to two equivalent Na(1), one Cu(3), and one P(1) atom to form distorted corner-sharing ONa2CuP tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Cu(1) and two equivalent Cu(2) atoms to form corner-sharing OCu4 tetrahedra. Cl(1) is bonded in a 3-coordinate geometry to one Cu(3) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2Cu4P2ClO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.594
_cell_length_b   8.594
_cell_length_c   6.527
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.004
_symmetry_Int_Tables_number   1
_cell_volume   465.701
_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
  Na  Na0  1  0.305  0.695  0.000  1.0
  Na  Na1  1  0.305  0.695  0.500  1.0
  Na  Na2  1  0.695  0.305  0.000  1.0
  Na  Na3  1  0.695  0.305  0.500  1.0
  Cu  Cu4  1  0.687  0.915  0.250  1.0
  Cu  Cu5  1  0.085  0.313  0.750  1.0
  Cu  Cu6  1  0.313  0.085  0.750  1.0
  Cu  Cu7  1  0.915  0.687  0.250  1.0
  Cu  Cu8  1  0.000  0.000  0.500  1.0
  Cu  Cu9  1  0.000  0.000  0.000  1.0
  Cu  Cu10  1  0.377  0.377  0.250  1.0
  Cu  Cu11  1  0.623  0.623  0.750  1.0
  P  P12  1  0.369  0.037  0.250  1.0
  P  P13  1  0.963  0.631  0.750  1.0
  P  P14  1  0.631  0.963  0.750  1.0
  P  P15  1  0.037  0.369  0.250  1.0
  Cl  Cl16  1  0.600  0.600  0.250  1.0
  Cl  Cl17  1  0.400  0.400  0.750  1.0
  O  O18  1  0.262  0.014  0.444  1.0
  O  O19  1  0.986  0.738  0.556  1.0
  O  O20  1  0.262  0.014  0.056  1.0
  O  O21  1  0.986  0.738  0.944  1.0
  O  O22  1  0.738  0.986  0.556  1.0
  O  O23  1  0.014  0.262  0.444  1.0
  O  O24  1  0.738  0.986  0.944  1.0
  O  O25  1  0.014  0.262  0.056  1.0
  O  O26  1  0.459  0.901  0.250  1.0
  O  O27  1  0.099  0.541  0.750  1.0
  O  O28  1  0.541  0.099  0.750  1.0
  O  O29  1  0.901  0.459  0.250  1.0
  O  O30  1  0.491  0.207  0.250  1.0
  O  O31  1  0.793  0.509  0.750  1.0
  O  O32  1  0.509  0.793  0.750  1.0
  O  O33  1  0.207  0.491  0.250  1.0
  O  O34  1  0.912  0.912  0.250  1.0
  O  O35  1  0.088  0.088  0.750  1.0
[/CIF]
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The material described by Na2Cu4P2O9Cl crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(4), two equivalent O(1), and one Cl(1) atom to form distorted CuClO4 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra, edges with two equivalent Cu(2)O6 octahedra, and  an edgeedge with one Cu(1)ClO4 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Cu(1)ClO4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. In the third Cu site, Cu(3) is bonded in a distorted T-shaped geometry to two equivalent O(3) and one Cl(1) atom. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Cu(2)O6 octahedra and corners with three equivalent Cu(1)ClO4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Cu(1), one Cu(2), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded to two equivalent Na(1), one Cu(3), and one P(1) atom to form distorted corner-sharing ONa2CuP tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Cu(1) and two equivalent Cu(2) atoms to form corner-sharing OCu4 tetrahedra. Cl(1) is bonded in a 3-coordinate geometry to one Cu(3) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2Cu4P2ClO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.594
_cell_length_b   8.594
_cell_length_c   6.527
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.004
_symmetry_Int_Tables_number   1
_cell_volume   465.701
_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
  Na  Na0  1  0.305  0.695  0.000  1.0
  Na  Na1  1  0.305  0.695  0.500  1.0
  Na  Na2  1  0.695  0.305  0.000  1.0
  Na  Na3  1  0.695  0.305  0.500  1.0
  Cu  Cu4  1  0.687  0.915  0.250  1.0
  Cu  Cu5  1  0.085  0.313  0.750  1.0
  Cu  Cu6  1  0.313  0.085  0.750  1.0
  Cu  Cu7  1  0.915  0.687  0.250  1.0
  Cu  Cu8  1  0.000  0.000  0.500  1.0
  Cu  Cu9  1  0.000  0.000  0.000  1.0
  Cu  Cu10  1  0.377  0.377  0.250  1.0
  Cu  Cu11  1  0.623  0.623  0.750  1.0
  P  P12  1  0.369  0.037  0.250  1.0
  P  P13  1  0.963  0.631  0.750  1.0
  P  P14  1  0.631  0.963  0.750  1.0
  P  P15  1  0.037  0.369  0.250  1.0
  Cl  Cl16  1  0.600  0.600  0.250  1.0
  Cl  Cl17  1  0.400  0.400  0.750  1.0
  O  O18  1  0.262  0.014  0.444  1.0
  O  O19  1  0.986  0.738  0.556  1.0
  O  O20  1  0.262  0.014  0.056  1.0
  O  O21  1  0.986  0.738  0.944  1.0
  O  O22  1  0.738  0.986  0.556  1.0
  O  O23  1  0.014  0.262  0.444  1.0
  O  O24  1  0.738  0.986  0.944  1.0
  O  O25  1  0.014  0.262  0.056  1.0
  O  O26  1  0.459  0.901  0.250  1.0
  O  O27  1  0.099  0.541  0.750  1.0
  O  O28  1  0.541  0.099  0.750  1.0
  O  O29  1  0.901  0.459  0.250  1.0
  O  O30  1  0.491  0.207  0.250  1.0
  O  O31  1  0.793  0.509  0.750  1.0
  O  O32  1  0.509  0.793  0.750  1.0
  O  O33  1  0.207  0.491  0.250  1.0
  O  O34  1  0.912  0.912  0.250  1.0
  O  O35  1  0.088  0.088  0.750  1.0
[/CIF]
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