The crystal structure described by Ca5FePb3 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 two equivalent Fe(1) and five equivalent Pb(1) atoms to form a mixture of distorted edge, face, and corner-sharing CaFe2Pb5 pentagonal bipyramids. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. Fe(1) is bonded to six equivalent Ca(1) atoms to form face-sharing FeCa6 octahedra. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Ca(2) and five equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_Ca5FePb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.600
_cell_length_b   9.600
_cell_length_c   6.695
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   534.344
_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  0.729  0.729  0.250  1.0
  Ca  Ca1  1  0.333  0.667  0.500  1.0
  Ca  Ca2  1  0.729  0.000  0.750  1.0
  Ca  Ca3  1  0.667  0.333  0.500  1.0
  Ca  Ca4  1  0.000  0.729  0.750  1.0
  Ca  Ca5  1  0.000  0.271  0.250  1.0
  Ca  Ca6  1  0.271  0.271  0.750  1.0
  Ca  Ca7  1  0.271  0.000  0.250  1.0
  Ca  Ca8  1  0.333  0.667  0.000  1.0
  Ca  Ca9  1  0.667  0.333  0.000  1.0
  Fe  Fe10  1  0.000  0.000  0.000  1.0
  Fe  Fe11  1  0.000  0.000  0.500  1.0
  Pb  Pb12  1  0.617  0.000  0.250  1.0
  Pb  Pb13  1  0.617  0.617  0.750  1.0
  Pb  Pb14  1  0.000  0.617  0.250  1.0
  Pb  Pb15  1  0.383  0.383  0.250  1.0
  Pb  Pb16  1  0.000  0.383  0.750  1.0
  Pb  Pb17  1  0.383  0.000  0.750  1.0
[/CIF]
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The crystal structure described by Ca5FePb3 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 two equivalent Fe(1) and five equivalent Pb(1) atoms to form a mixture of distorted edge, face, and corner-sharing CaFe2Pb5 pentagonal bipyramids. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. Fe(1) is bonded to six equivalent Ca(1) atoms to form face-sharing FeCa6 octahedra. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Ca(2) and five equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_Ca5FePb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.600
_cell_length_b   9.600
_cell_length_c   6.695
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   534.344
_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  0.729  0.729  0.250  1.0
  Ca  Ca1  1  0.333  0.667  0.500  1.0
  Ca  Ca2  1  0.729  0.000  0.750  1.0
  Ca  Ca3  1  0.667  0.333  0.500  1.0
  Ca  Ca4  1  0.000  0.729  0.750  1.0
  Ca  Ca5  1  0.000  0.271  0.250  1.0
  Ca  Ca6  1  0.271  0.271  0.750  1.0
  Ca  Ca7  1  0.271  0.000  0.250  1.0
  Ca  Ca8  1  0.333  0.667  0.000  1.0
  Ca  Ca9  1  0.667  0.333  0.000  1.0
  Fe  Fe10  1  0.000  0.000  0.000  1.0
  Fe  Fe11  1  0.000  0.000  0.500  1.0
  Pb  Pb12  1  0.617  0.000  0.250  1.0
  Pb  Pb13  1  0.617  0.617  0.750  1.0
  Pb  Pb14  1  0.000  0.617  0.250  1.0
  Pb  Pb15  1  0.383  0.383  0.250  1.0
  Pb  Pb16  1  0.000  0.383  0.750  1.0
  Pb  Pb17  1  0.383  0.000  0.750  1.0
[/CIF]
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