The crystal structure described by Ca2Cu6P5 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 16-coordinate geometry to four equivalent Cu(1), four equivalent Cu(2), four equivalent P(1), and four equivalent P(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Ca(1) and four equivalent P(1) atoms to form a mixture of distorted face and edge-sharing CuCa4P4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent P(2), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), four equivalent Cu(1), and one P(3) atom. In the second P site, P(2) is bonded in a body-centered cubic geometry to eight equivalent Cu(2) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to four equivalent Ca(1), four equivalent Cu(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Ca2Cu6P5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.992
_cell_length_b   3.992
_cell_length_c   12.527
_cell_angle_alpha   99.168
_cell_angle_beta   99.168
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.477
_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
  Ca  Ca0  1  0.649  0.649  0.298  1.0
  Ca  Ca1  1  0.351  0.351  0.702  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.447  0.947  0.893  1.0
  Cu  Cu4  1  0.947  0.447  0.893  1.0
  Cu  Cu5  1  0.553  0.053  0.107  1.0
  Cu  Cu6  1  0.053  0.553  0.107  1.0
  Cu  Cu7  1  0.750  0.250  0.500  1.0
  P  P8  1  0.802  0.802  0.605  1.0
  P  P9  1  0.500  0.500  0.000  1.0
  P  P10  1  0.198  0.198  0.395  1.0
  P  P11  1  0.894  0.894  0.789  1.0
  P  P12  1  0.106  0.106  0.211  1.0
[/CIF]
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The crystal structure described by Ca2Cu6P5 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 16-coordinate geometry to four equivalent Cu(1), four equivalent Cu(2), four equivalent P(1), and four equivalent P(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Ca(1) and four equivalent P(1) atoms to form a mixture of distorted face and edge-sharing CuCa4P4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent P(2), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), four equivalent Cu(1), and one P(3) atom. In the second P site, P(2) is bonded in a body-centered cubic geometry to eight equivalent Cu(2) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to four equivalent Ca(1), four equivalent Cu(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Ca2Cu6P5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.992
_cell_length_b   3.992
_cell_length_c   12.527
_cell_angle_alpha   99.168
_cell_angle_beta   99.168
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.477
_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
  Ca  Ca0  1  0.649  0.649  0.298  1.0
  Ca  Ca1  1  0.351  0.351  0.702  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.447  0.947  0.893  1.0
  Cu  Cu4  1  0.947  0.447  0.893  1.0
  Cu  Cu5  1  0.553  0.053  0.107  1.0
  Cu  Cu6  1  0.053  0.553  0.107  1.0
  Cu  Cu7  1  0.750  0.250  0.500  1.0
  P  P8  1  0.802  0.802  0.605  1.0
  P  P9  1  0.500  0.500  0.000  1.0
  P  P10  1  0.198  0.198  0.395  1.0
  P  P11  1  0.894  0.894  0.789  1.0
  P  P12  1  0.106  0.106  0.211  1.0
[/CIF]
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