The compound described by Ca2CuZn2P3 crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent Cu(1), three equivalent P(1), and three equivalent P(2) atoms. Cu(1) is bonded in a 9-coordinate geometry to six equivalent Ca(1) and three equivalent P(2) atoms. Zn(1) is bonded to four equivalent P(1) atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to three equivalent Ca(1) and four equivalent Zn(1) atoms to form distorted edge-sharing PCa3Zn4 pentagonal bipyramids. In the second P site, P(2) is bonded in a 9-coordinate geometry to six equivalent Ca(1) and three equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Ca2Zn2CuP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.044
_cell_length_b   4.044
_cell_length_c   21.534
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   305.041
_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  0.000  0.000  0.659  1.0
  Ca  Ca1  1  0.000  0.000  0.341  1.0
  Ca  Ca2  1  0.000  0.000  0.159  1.0
  Ca  Ca3  1  0.000  0.000  0.841  1.0
  Zn  Zn4  1  0.333  0.667  0.958  1.0
  Zn  Zn5  1  0.667  0.333  0.458  1.0
  Zn  Zn6  1  0.667  0.333  0.042  1.0
  Zn  Zn7  1  0.333  0.667  0.542  1.0
  Cu  Cu8  1  0.667  0.333  0.750  1.0
  Cu  Cu9  1  0.333  0.667  0.250  1.0
  P  P10  1  0.667  0.333  0.576  1.0
  P  P11  1  0.333  0.667  0.424  1.0
  P  P12  1  0.333  0.667  0.750  1.0
  P  P13  1  0.667  0.333  0.924  1.0
  P  P14  1  0.333  0.667  0.076  1.0
  P  P15  1  0.667  0.333  0.250  1.0
[/CIF]
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The compound described by Ca2CuZn2P3 crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent Cu(1), three equivalent P(1), and three equivalent P(2) atoms. Cu(1) is bonded in a 9-coordinate geometry to six equivalent Ca(1) and three equivalent P(2) atoms. Zn(1) is bonded to four equivalent P(1) atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to three equivalent Ca(1) and four equivalent Zn(1) atoms to form distorted edge-sharing PCa3Zn4 pentagonal bipyramids. In the second P site, P(2) is bonded in a 9-coordinate geometry to six equivalent Ca(1) and three equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Ca2Zn2CuP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.044
_cell_length_b   4.044
_cell_length_c   21.534
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   305.041
_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  0.000  0.000  0.659  1.0
  Ca  Ca1  1  0.000  0.000  0.341  1.0
  Ca  Ca2  1  0.000  0.000  0.159  1.0
  Ca  Ca3  1  0.000  0.000  0.841  1.0
  Zn  Zn4  1  0.333  0.667  0.958  1.0
  Zn  Zn5  1  0.667  0.333  0.458  1.0
  Zn  Zn6  1  0.667  0.333  0.042  1.0
  Zn  Zn7  1  0.333  0.667  0.542  1.0
  Cu  Cu8  1  0.667  0.333  0.750  1.0
  Cu  Cu9  1  0.333  0.667  0.250  1.0
  P  P10  1  0.667  0.333  0.576  1.0
  P  P11  1  0.333  0.667  0.424  1.0
  P  P12  1  0.333  0.667  0.750  1.0
  P  P13  1  0.667  0.333  0.924  1.0
  P  P14  1  0.333  0.667  0.076  1.0
  P  P15  1  0.667  0.333  0.250  1.0
[/CIF]
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