The compound described by Na5Ca4(PO4)4F crystallizes in the tetragonal I-4 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), and four equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 10-coordinate geometry to four equivalent O(2), four equivalent O(4), and two equivalent F(1) atoms. Ca(1) is bonded in a 8-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and one F(1) atom. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to four equivalent Na(1), one Ca(1), and one P(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), two equivalent Ca(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Ca(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), two equivalent Ca(1), and one P(1) atom. F(1) is bonded to two equivalent Na(2) and four equivalent Ca(1) atoms to form corner-sharing FNa2Ca4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Na5Ca4P4O16F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.748
_cell_length_b   8.748
_cell_length_c   8.748
_cell_angle_alpha   95.615
_cell_angle_beta   95.615
_cell_angle_gamma   143.546
_symmetry_Int_Tables_number   1
_cell_volume   377.772
_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
  Na  Na0  1  0.129  0.334  0.982  1.0
  Na  Na1  1  0.853  0.871  0.206  1.0
  Na  Na2  1  0.666  0.648  0.794  1.0
  Na  Na3  1  0.250  0.750  0.500  1.0
  Na  Na4  1  0.352  0.147  0.018  1.0
  Ca  Ca5  1  0.552  0.342  0.433  1.0
  Ca  Ca6  1  0.658  0.091  0.210  1.0
  Ca  Ca7  1  0.881  0.448  0.790  1.0
  Ca  Ca8  1  0.909  0.119  0.567  1.0
  P  P9  1  0.365  0.510  0.355  1.0
  P  P10  1  0.156  0.010  0.645  1.0
  P  P11  1  0.990  0.635  0.146  1.0
  P  P12  1  0.490  0.844  0.854  1.0
  O  O13  1  0.890  0.669  0.015  1.0
  O  O14  1  0.221  0.542  0.755  1.0
  O  O15  1  0.067  0.004  0.480  1.0
  O  O16  1  0.458  0.213  0.679  1.0
  O  O17  1  0.413  0.933  0.937  1.0
  O  O18  1  0.659  0.017  0.742  1.0
  O  O19  1  0.533  0.779  0.321  1.0
  O  O20  1  0.996  0.476  0.063  1.0
  O  O21  1  0.331  0.346  0.221  1.0
  O  O22  1  0.787  0.467  0.245  1.0
  O  O23  1  0.125  0.110  0.779  1.0
  O  O24  1  0.983  0.726  0.643  1.0
  O  O25  1  0.274  0.917  0.258  1.0
  O  O26  1  0.524  0.587  0.520  1.0
  O  O27  1  0.083  0.341  0.357  1.0
  O  O28  1  0.654  0.875  0.986  1.0
  F  F29  1  0.750  0.250  0.500  1.0
[/CIF]
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The compound described by Na5Ca4(PO4)4F crystallizes in the tetragonal I-4 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), and four equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 10-coordinate geometry to four equivalent O(2), four equivalent O(4), and two equivalent F(1) atoms. Ca(1) is bonded in a 8-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and one F(1) atom. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to four equivalent Na(1), one Ca(1), and one P(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), two equivalent Ca(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Ca(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), two equivalent Ca(1), and one P(1) atom. F(1) is bonded to two equivalent Na(2) and four equivalent Ca(1) atoms to form corner-sharing FNa2Ca4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Na5Ca4P4O16F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.748
_cell_length_b   8.748
_cell_length_c   8.748
_cell_angle_alpha   95.615
_cell_angle_beta   95.615
_cell_angle_gamma   143.546
_symmetry_Int_Tables_number   1
_cell_volume   377.772
_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
  Na  Na0  1  0.129  0.334  0.982  1.0
  Na  Na1  1  0.853  0.871  0.206  1.0
  Na  Na2  1  0.666  0.648  0.794  1.0
  Na  Na3  1  0.250  0.750  0.500  1.0
  Na  Na4  1  0.352  0.147  0.018  1.0
  Ca  Ca5  1  0.552  0.342  0.433  1.0
  Ca  Ca6  1  0.658  0.091  0.210  1.0
  Ca  Ca7  1  0.881  0.448  0.790  1.0
  Ca  Ca8  1  0.909  0.119  0.567  1.0
  P  P9  1  0.365  0.510  0.355  1.0
  P  P10  1  0.156  0.010  0.645  1.0
  P  P11  1  0.990  0.635  0.146  1.0
  P  P12  1  0.490  0.844  0.854  1.0
  O  O13  1  0.890  0.669  0.015  1.0
  O  O14  1  0.221  0.542  0.755  1.0
  O  O15  1  0.067  0.004  0.480  1.0
  O  O16  1  0.458  0.213  0.679  1.0
  O  O17  1  0.413  0.933  0.937  1.0
  O  O18  1  0.659  0.017  0.742  1.0
  O  O19  1  0.533  0.779  0.321  1.0
  O  O20  1  0.996  0.476  0.063  1.0
  O  O21  1  0.331  0.346  0.221  1.0
  O  O22  1  0.787  0.467  0.245  1.0
  O  O23  1  0.125  0.110  0.779  1.0
  O  O24  1  0.983  0.726  0.643  1.0
  O  O25  1  0.274  0.917  0.258  1.0
  O  O26  1  0.524  0.587  0.520  1.0
  O  O27  1  0.083  0.341  0.357  1.0
  O  O28  1  0.654  0.875  0.986  1.0
  F  F29  1  0.750  0.250  0.500  1.0
[/CIF]
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