The crystal structure described by CaP3 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one P(2), three equivalent P(1), and four equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded to three equivalent Ca(1), one P(1), and one P(2) atom to form distorted PCa3P2 trigonal bipyramids that share corners with five equivalent P(2)CaP3 tetrahedra, corners with two equivalent P(1)Ca3P2 trigonal bipyramids, and edges with two equivalent P(1)Ca3P2 trigonal bipyramids. In the second P site, P(2) is bonded to one Ca(1), one P(1), one P(2), and one P(3) atom to form distorted corner-sharing PCaP3 tetrahedra. In the third P site, P(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one P(2), and one P(3) atom. is represented by the CIF file [CIF]
data_CaP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.592
_cell_length_b   5.665
_cell_length_c   5.683
_cell_angle_alpha   69.694
_cell_angle_beta   79.749
_cell_angle_gamma   75.028
_symmetry_Int_Tables_number   1
_cell_volume   162.343
_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  0.677  0.640  0.644  1.0
  Ca  Ca1  1  0.323  0.360  0.356  1.0
  P  P2  1  0.600  0.801  0.095  1.0
  P  P3  1  0.400  0.199  0.905  1.0
  P  P4  1  0.007  0.195  0.001  1.0
  P  P5  1  0.993  0.805  0.999  1.0
  P  P6  1  0.127  0.826  0.607  1.0
  P  P7  1  0.873  0.174  0.393  1.0
[/CIF]
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The crystal structure described by CaP3 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one P(2), three equivalent P(1), and four equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded to three equivalent Ca(1), one P(1), and one P(2) atom to form distorted PCa3P2 trigonal bipyramids that share corners with five equivalent P(2)CaP3 tetrahedra, corners with two equivalent P(1)Ca3P2 trigonal bipyramids, and edges with two equivalent P(1)Ca3P2 trigonal bipyramids. In the second P site, P(2) is bonded to one Ca(1), one P(1), one P(2), and one P(3) atom to form distorted corner-sharing PCaP3 tetrahedra. In the third P site, P(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one P(2), and one P(3) atom. is represented by the CIF file [CIF]
data_CaP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.592
_cell_length_b   5.665
_cell_length_c   5.683
_cell_angle_alpha   69.694
_cell_angle_beta   79.749
_cell_angle_gamma   75.028
_symmetry_Int_Tables_number   1
_cell_volume   162.343
_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  0.677  0.640  0.644  1.0
  Ca  Ca1  1  0.323  0.360  0.356  1.0
  P  P2  1  0.600  0.801  0.095  1.0
  P  P3  1  0.400  0.199  0.905  1.0
  P  P4  1  0.007  0.195  0.001  1.0
  P  P5  1  0.993  0.805  0.999  1.0
  P  P6  1  0.127  0.826  0.607  1.0
  P  P7  1  0.873  0.174  0.393  1.0
[/CIF]
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