The material structure described by Na3CuPHO5Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(2), one O(3), one O(4), and two equivalent Cl(1) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(4), two equivalent O(2), and two equivalent Cl(1) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. P(1) is bonded in a tetrahedral geometry to one O(3), one O(4), and two equivalent O(2) atoms. H(1) is bonded in a single-bond geometry to one Na(2), two equivalent Na(1), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Cu(1), and one P(1) atom. In the second O site, O(3) is bonded in a distorted water-like geometry to two equivalent Na(1), one P(1), and one H(1) atom. In the third O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one P(1) atom. In the fourth O site, O(1) is bonded to one Na(2), two equivalent Na(1), and two equivalent Cu(1) atoms to form distorted corner-sharing ONa3Cu2 square pyramids. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Na(2) and four equivalent Na(1) atoms. is represented by the CIF file [CIF]
data_Na3CuPHClO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.887
_cell_length_b   8.553
_cell_length_c   11.204
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   659.936
_cell_formula_units_Z   4
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  0.959  0.091  0.246  1.0
  Na  Na1  1  0.541  0.409  0.746  1.0
  Na  Na2  1  0.459  0.909  0.754  1.0
  Na  Na3  1  0.041  0.591  0.254  1.0
  Na  Na4  1  0.041  0.909  0.754  1.0
  Na  Na5  1  0.459  0.591  0.254  1.0
  Na  Na6  1  0.541  0.091  0.246  1.0
  Na  Na7  1  0.959  0.409  0.746  1.0
  Na  Na8  1  0.250  0.783  0.482  1.0
  Na  Na9  1  0.250  0.717  0.982  1.0
  Na  Na10  1  0.750  0.217  0.518  1.0
  Na  Na11  1  0.750  0.283  0.018  1.0
  Cu  Cu12  1  0.000  0.500  0.500  1.0
  Cu  Cu13  1  0.500  0.000  0.000  1.0
  Cu  Cu14  1  0.500  0.500  0.500  1.0
  Cu  Cu15  1  0.000  0.000  0.000  1.0
  P  P16  1  0.250  0.182  0.540  1.0
  P  P17  1  0.250  0.318  0.040  1.0
  P  P18  1  0.750  0.818  0.460  1.0
  P  P19  1  0.750  0.682  0.960  1.0
  H  H20  1  0.250  0.041  0.374  1.0
  H  H21  1  0.250  0.459  0.874  1.0
  H  H22  1  0.750  0.959  0.626  1.0
  H  H23  1  0.750  0.541  0.126  1.0
  Cl  Cl24  1  0.250  0.632  0.725  1.0
  Cl  Cl25  1  0.250  0.868  0.225  1.0
  Cl  Cl26  1  0.750  0.368  0.275  1.0
  Cl  Cl27  1  0.750  0.132  0.775  1.0
  O  O28  1  0.750  0.476  0.576  1.0
  O  O29  1  0.750  0.024  0.076  1.0
  O  O30  1  0.250  0.524  0.424  1.0
  O  O31  1  0.250  0.976  0.924  1.0
  O  O32  1  0.065  0.275  0.568  1.0
  O  O33  1  0.435  0.225  0.068  1.0
  O  O34  1  0.565  0.725  0.432  1.0
  O  O35  1  0.935  0.775  0.932  1.0
  O  O36  1  0.935  0.725  0.432  1.0
  O  O37  1  0.565  0.775  0.932  1.0
  O  O38  1  0.435  0.275  0.568  1.0
  O  O39  1  0.065  0.225  0.068  1.0
  O  O40  1  0.250  0.153  0.394  1.0
  O  O41  1  0.250  0.347  0.894  1.0
  O  O42  1  0.750  0.847  0.606  1.0
  O  O43  1  0.750  0.653  0.106  1.0
  O  O44  1  0.250  0.018  0.597  1.0
  O  O45  1  0.250  0.482  0.097  1.0
  O  O46  1  0.750  0.982  0.403  1.0
  O  O47  1  0.750  0.518  0.903  1.0
[/CIF]
.
The material structure described by Na3CuPHO5Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(2), one O(3), one O(4), and two equivalent Cl(1) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(4), two equivalent O(2), and two equivalent Cl(1) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. P(1) is bonded in a tetrahedral geometry to one O(3), one O(4), and two equivalent O(2) atoms. H(1) is bonded in a single-bond geometry to one Na(2), two equivalent Na(1), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Cu(1), and one P(1) atom. In the second O site, O(3) is bonded in a distorted water-like geometry to two equivalent Na(1), one P(1), and one H(1) atom. In the third O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one P(1) atom. In the fourth O site, O(1) is bonded to one Na(2), two equivalent Na(1), and two equivalent Cu(1) atoms to form distorted corner-sharing ONa3Cu2 square pyramids. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Na(2) and four equivalent Na(1) atoms. is represented by the CIF file [CIF]
data_Na3CuPHClO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.887
_cell_length_b   8.553
_cell_length_c   11.204
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   659.936
_cell_formula_units_Z   4
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  0.959  0.091  0.246  1.0
  Na  Na1  1  0.541  0.409  0.746  1.0
  Na  Na2  1  0.459  0.909  0.754  1.0
  Na  Na3  1  0.041  0.591  0.254  1.0
  Na  Na4  1  0.041  0.909  0.754  1.0
  Na  Na5  1  0.459  0.591  0.254  1.0
  Na  Na6  1  0.541  0.091  0.246  1.0
  Na  Na7  1  0.959  0.409  0.746  1.0
  Na  Na8  1  0.250  0.783  0.482  1.0
  Na  Na9  1  0.250  0.717  0.982  1.0
  Na  Na10  1  0.750  0.217  0.518  1.0
  Na  Na11  1  0.750  0.283  0.018  1.0
  Cu  Cu12  1  0.000  0.500  0.500  1.0
  Cu  Cu13  1  0.500  0.000  0.000  1.0
  Cu  Cu14  1  0.500  0.500  0.500  1.0
  Cu  Cu15  1  0.000  0.000  0.000  1.0
  P  P16  1  0.250  0.182  0.540  1.0
  P  P17  1  0.250  0.318  0.040  1.0
  P  P18  1  0.750  0.818  0.460  1.0
  P  P19  1  0.750  0.682  0.960  1.0
  H  H20  1  0.250  0.041  0.374  1.0
  H  H21  1  0.250  0.459  0.874  1.0
  H  H22  1  0.750  0.959  0.626  1.0
  H  H23  1  0.750  0.541  0.126  1.0
  Cl  Cl24  1  0.250  0.632  0.725  1.0
  Cl  Cl25  1  0.250  0.868  0.225  1.0
  Cl  Cl26  1  0.750  0.368  0.275  1.0
  Cl  Cl27  1  0.750  0.132  0.775  1.0
  O  O28  1  0.750  0.476  0.576  1.0
  O  O29  1  0.750  0.024  0.076  1.0
  O  O30  1  0.250  0.524  0.424  1.0
  O  O31  1  0.250  0.976  0.924  1.0
  O  O32  1  0.065  0.275  0.568  1.0
  O  O33  1  0.435  0.225  0.068  1.0
  O  O34  1  0.565  0.725  0.432  1.0
  O  O35  1  0.935  0.775  0.932  1.0
  O  O36  1  0.935  0.725  0.432  1.0
  O  O37  1  0.565  0.775  0.932  1.0
  O  O38  1  0.435  0.275  0.568  1.0
  O  O39  1  0.065  0.225  0.068  1.0
  O  O40  1  0.250  0.153  0.394  1.0
  O  O41  1  0.250  0.347  0.894  1.0
  O  O42  1  0.750  0.847  0.606  1.0
  O  O43  1  0.750  0.653  0.106  1.0
  O  O44  1  0.250  0.018  0.597  1.0
  O  O45  1  0.250  0.482  0.097  1.0
  O  O46  1  0.750  0.982  0.403  1.0
  O  O47  1  0.750  0.518  0.903  1.0
[/CIF]
.