The crystal structure described by Ca2PO4Cl crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), four equivalent O(2), and two equivalent Cl(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(2), four equivalent O(1), and two equivalent Cl(1) atoms. P(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one P(1) atom. Cl(1) is bonded in a square co-planar geometry to two equivalent Ca(1) and two equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_Ca2PClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.253
_cell_length_b   7.052
_cell_length_c   10.912
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   481.131
_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
  Ca  Ca0  1  0.367  0.750  0.500  1.0
  Ca  Ca1  1  0.130  0.028  0.750  1.0
  Ca  Ca2  1  0.633  0.250  0.500  1.0
  Ca  Ca3  1  0.130  0.472  0.250  1.0
  Ca  Ca4  1  0.633  0.250  0.000  1.0
  Ca  Ca5  1  0.870  0.528  0.750  1.0
  Ca  Ca6  1  0.367  0.750  0.000  1.0
  Ca  Ca7  1  0.870  0.972  0.250  1.0
  P  P8  1  0.862  0.750  0.000  1.0
  P  P9  1  0.138  0.250  0.500  1.0
  P  P10  1  0.138  0.250  0.000  1.0
  P  P11  1  0.862  0.750  0.500  1.0
  Cl  Cl12  1  0.519  0.217  0.250  1.0
  Cl  Cl13  1  0.519  0.283  0.750  1.0
  Cl  Cl14  1  0.481  0.717  0.250  1.0
  Cl  Cl15  1  0.481  0.783  0.750  1.0
  O  O16  1  0.990  0.228  0.115  1.0
  O  O17  1  0.284  0.424  0.477  1.0
  O  O18  1  0.010  0.728  0.385  1.0
  O  O19  1  0.716  0.924  0.477  1.0
  O  O20  1  0.010  0.772  0.615  1.0
  O  O21  1  0.716  0.576  0.523  1.0
  O  O22  1  0.990  0.228  0.385  1.0
  O  O23  1  0.990  0.272  0.885  1.0
  O  O24  1  0.716  0.924  0.023  1.0
  O  O25  1  0.990  0.272  0.615  1.0
  O  O26  1  0.716  0.576  0.977  1.0
  O  O27  1  0.284  0.424  0.023  1.0
  O  O28  1  0.010  0.728  0.115  1.0
  O  O29  1  0.010  0.772  0.885  1.0
  O  O30  1  0.284  0.076  0.523  1.0
  O  O31  1  0.284  0.076  0.977  1.0
[/CIF]
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The crystal structure described by Ca2PO4Cl crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), four equivalent O(2), and two equivalent Cl(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(2), four equivalent O(1), and two equivalent Cl(1) atoms. P(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one P(1) atom. Cl(1) is bonded in a square co-planar geometry to two equivalent Ca(1) and two equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_Ca2PClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.253
_cell_length_b   7.052
_cell_length_c   10.912
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   481.131
_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
  Ca  Ca0  1  0.367  0.750  0.500  1.0
  Ca  Ca1  1  0.130  0.028  0.750  1.0
  Ca  Ca2  1  0.633  0.250  0.500  1.0
  Ca  Ca3  1  0.130  0.472  0.250  1.0
  Ca  Ca4  1  0.633  0.250  0.000  1.0
  Ca  Ca5  1  0.870  0.528  0.750  1.0
  Ca  Ca6  1  0.367  0.750  0.000  1.0
  Ca  Ca7  1  0.870  0.972  0.250  1.0
  P  P8  1  0.862  0.750  0.000  1.0
  P  P9  1  0.138  0.250  0.500  1.0
  P  P10  1  0.138  0.250  0.000  1.0
  P  P11  1  0.862  0.750  0.500  1.0
  Cl  Cl12  1  0.519  0.217  0.250  1.0
  Cl  Cl13  1  0.519  0.283  0.750  1.0
  Cl  Cl14  1  0.481  0.717  0.250  1.0
  Cl  Cl15  1  0.481  0.783  0.750  1.0
  O  O16  1  0.990  0.228  0.115  1.0
  O  O17  1  0.284  0.424  0.477  1.0
  O  O18  1  0.010  0.728  0.385  1.0
  O  O19  1  0.716  0.924  0.477  1.0
  O  O20  1  0.010  0.772  0.615  1.0
  O  O21  1  0.716  0.576  0.523  1.0
  O  O22  1  0.990  0.228  0.385  1.0
  O  O23  1  0.990  0.272  0.885  1.0
  O  O24  1  0.716  0.924  0.023  1.0
  O  O25  1  0.990  0.272  0.615  1.0
  O  O26  1  0.716  0.576  0.977  1.0
  O  O27  1  0.284  0.424  0.023  1.0
  O  O28  1  0.010  0.728  0.115  1.0
  O  O29  1  0.010  0.772  0.885  1.0
  O  O30  1  0.284  0.076  0.523  1.0
  O  O31  1  0.284  0.076  0.977  1.0
[/CIF]
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