The structure described by Ca5MnPb3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent Mn(1) and five equivalent Pb(1) atoms. In the second Ca site, Ca(2) is bonded to six equivalent Pb(1) atoms to form a mixture of distorted edge, face, and corner-sharing CaPb6 octahedra. The corner-sharing octahedral tilt angles are 44°. Mn(1) is bonded to six equivalent Ca(1) atoms to form distorted face-sharing MnCa6 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 card [CIF]
data_Ca5MnPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.518
_cell_length_b   9.518
_cell_length_c   6.923
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   543.136
_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  0.708  0.000  0.750  1.0
  Ca  Ca1  1  0.292  0.000  0.250  1.0
  Ca  Ca2  1  0.292  0.292  0.750  1.0
  Ca  Ca3  1  0.000  0.708  0.750  1.0
  Ca  Ca4  1  0.333  0.667  0.500  1.0
  Ca  Ca5  1  0.667  0.333  0.500  1.0
  Ca  Ca6  1  0.708  0.708  0.250  1.0
  Ca  Ca7  1  0.000  0.292  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
  Mn  Mn10  1  0.000  0.000  0.000  1.0
  Mn  Mn11  1  0.000  0.000  0.500  1.0
  Pb  Pb12  1  0.000  0.638  0.250  1.0
  Pb  Pb13  1  0.000  0.362  0.750  1.0
  Pb  Pb14  1  0.362  0.000  0.750  1.0
  Pb  Pb15  1  0.362  0.362  0.250  1.0
  Pb  Pb16  1  0.638  0.000  0.250  1.0
  Pb  Pb17  1  0.638  0.638  0.750  1.0
[/CIF]
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The structure described by Ca5MnPb3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent Mn(1) and five equivalent Pb(1) atoms. In the second Ca site, Ca(2) is bonded to six equivalent Pb(1) atoms to form a mixture of distorted edge, face, and corner-sharing CaPb6 octahedra. The corner-sharing octahedral tilt angles are 44°. Mn(1) is bonded to six equivalent Ca(1) atoms to form distorted face-sharing MnCa6 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 card [CIF]
data_Ca5MnPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.518
_cell_length_b   9.518
_cell_length_c   6.923
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   543.136
_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  0.708  0.000  0.750  1.0
  Ca  Ca1  1  0.292  0.000  0.250  1.0
  Ca  Ca2  1  0.292  0.292  0.750  1.0
  Ca  Ca3  1  0.000  0.708  0.750  1.0
  Ca  Ca4  1  0.333  0.667  0.500  1.0
  Ca  Ca5  1  0.667  0.333  0.500  1.0
  Ca  Ca6  1  0.708  0.708  0.250  1.0
  Ca  Ca7  1  0.000  0.292  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
  Mn  Mn10  1  0.000  0.000  0.000  1.0
  Mn  Mn11  1  0.000  0.000  0.500  1.0
  Pb  Pb12  1  0.000  0.638  0.250  1.0
  Pb  Pb13  1  0.000  0.362  0.750  1.0
  Pb  Pb14  1  0.362  0.000  0.750  1.0
  Pb  Pb15  1  0.362  0.362  0.250  1.0
  Pb  Pb16  1  0.638  0.000  0.250  1.0
  Pb  Pb17  1  0.638  0.638  0.750  1.0
[/CIF]
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