The material structure described by Ca5P3H crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent P(1) atoms to form a mixture of distorted edge, face, and corner-sharing CaP6 octahedra. The corner-sharing octahedral tilt angles are 35°. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to three equivalent P(1) and two equivalent H(1) atoms. P(1) is bonded in a 7-coordinate geometry to three equivalent Ca(2) and four equivalent Ca(1) atoms. H(1) is bonded to six equivalent Ca(2) atoms to form face-sharing HCa6 octahedra. is represented by the CIF file [CIF]
data_Ca5P3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.561
_cell_length_b   8.260
_cell_length_c   8.260
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   387.616
_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
  Ca  Ca0  1  0.500  0.333  0.667  1.0
  Ca  Ca1  1  0.500  0.667  0.333  1.0
  Ca  Ca2  1  0.000  0.667  0.333  1.0
  Ca  Ca3  1  1.000  0.333  0.667  1.0
  Ca  Ca4  1  0.750  0.249  0.000  1.0
  Ca  Ca5  1  0.750  0.751  0.751  1.0
  Ca  Ca6  1  0.750  1.000  0.249  1.0
  Ca  Ca7  1  0.250  0.751  0.000  1.0
  Ca  Ca8  1  0.250  0.249  0.249  1.0
  Ca  Ca9  1  0.250  1.000  0.751  1.0
  P  P10  1  0.750  0.609  1.000  1.0
  P  P11  1  0.750  0.391  0.391  1.0
  P  P12  1  0.750  0.000  0.609  1.0
  P  P13  1  0.250  0.391  1.000  1.0
  P  P14  1  0.250  0.609  0.609  1.0
  P  P15  1  0.250  0.000  0.391  1.0
  H  H16  1  0.500  1.000  1.000  1.0
  H  H17  1  0.000  1.000  1.000  1.0
[/CIF]
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The material structure described by Ca5P3H crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent P(1) atoms to form a mixture of distorted edge, face, and corner-sharing CaP6 octahedra. The corner-sharing octahedral tilt angles are 35°. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to three equivalent P(1) and two equivalent H(1) atoms. P(1) is bonded in a 7-coordinate geometry to three equivalent Ca(2) and four equivalent Ca(1) atoms. H(1) is bonded to six equivalent Ca(2) atoms to form face-sharing HCa6 octahedra. is represented by the CIF file [CIF]
data_Ca5P3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.561
_cell_length_b   8.260
_cell_length_c   8.260
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   387.616
_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
  Ca  Ca0  1  0.500  0.333  0.667  1.0
  Ca  Ca1  1  0.500  0.667  0.333  1.0
  Ca  Ca2  1  0.000  0.667  0.333  1.0
  Ca  Ca3  1  1.000  0.333  0.667  1.0
  Ca  Ca4  1  0.750  0.249  0.000  1.0
  Ca  Ca5  1  0.750  0.751  0.751  1.0
  Ca  Ca6  1  0.750  1.000  0.249  1.0
  Ca  Ca7  1  0.250  0.751  0.000  1.0
  Ca  Ca8  1  0.250  0.249  0.249  1.0
  Ca  Ca9  1  0.250  1.000  0.751  1.0
  P  P10  1  0.750  0.609  1.000  1.0
  P  P11  1  0.750  0.391  0.391  1.0
  P  P12  1  0.750  0.000  0.609  1.0
  P  P13  1  0.250  0.391  1.000  1.0
  P  P14  1  0.250  0.609  0.609  1.0
  P  P15  1  0.250  0.000  0.391  1.0
  H  H16  1  0.500  1.000  1.000  1.0
  H  H17  1  0.000  1.000  1.000  1.0
[/CIF]
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