The compound described by Ca5Sb3 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 six equivalent Sb(1) atoms to form a mixture of distorted corner, edge, and face-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to five equivalent Sb(1) atoms. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1) and five equivalent Ca(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Sb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.059
_cell_length_b   9.059
_cell_length_c   7.005
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   497.868
_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  0.333  0.667  0.000  1.0
  Ca  Ca1  1  0.667  0.333  0.500  1.0
  Ca  Ca2  1  0.667  0.333  0.000  1.0
  Ca  Ca3  1  0.333  0.667  0.500  1.0
  Ca  Ca4  1  0.252  0.000  0.250  1.0
  Ca  Ca5  1  0.252  0.252  0.750  1.0
  Ca  Ca6  1  0.000  0.748  0.750  1.0
  Ca  Ca7  1  0.000  0.252  0.250  1.0
  Ca  Ca8  1  0.748  0.748  0.250  1.0
  Ca  Ca9  1  0.748  0.000  0.750  1.0
  Sb  Sb10  1  0.611  0.000  0.250  1.0
  Sb  Sb11  1  0.611  0.611  0.750  1.0
  Sb  Sb12  1  0.000  0.389  0.750  1.0
  Sb  Sb13  1  0.000  0.611  0.250  1.0
  Sb  Sb14  1  0.389  0.389  0.250  1.0
  Sb  Sb15  1  0.389  0.000  0.750  1.0
[/CIF]
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The compound described by Ca5Sb3 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 six equivalent Sb(1) atoms to form a mixture of distorted corner, edge, and face-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to five equivalent Sb(1) atoms. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1) and five equivalent Ca(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Sb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.059
_cell_length_b   9.059
_cell_length_c   7.005
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   497.868
_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  0.333  0.667  0.000  1.0
  Ca  Ca1  1  0.667  0.333  0.500  1.0
  Ca  Ca2  1  0.667  0.333  0.000  1.0
  Ca  Ca3  1  0.333  0.667  0.500  1.0
  Ca  Ca4  1  0.252  0.000  0.250  1.0
  Ca  Ca5  1  0.252  0.252  0.750  1.0
  Ca  Ca6  1  0.000  0.748  0.750  1.0
  Ca  Ca7  1  0.000  0.252  0.250  1.0
  Ca  Ca8  1  0.748  0.748  0.250  1.0
  Ca  Ca9  1  0.748  0.000  0.750  1.0
  Sb  Sb10  1  0.611  0.000  0.250  1.0
  Sb  Sb11  1  0.611  0.611  0.750  1.0
  Sb  Sb12  1  0.000  0.389  0.750  1.0
  Sb  Sb13  1  0.000  0.611  0.250  1.0
  Sb  Sb14  1  0.389  0.389  0.250  1.0
  Sb  Sb15  1  0.389  0.000  0.750  1.0
[/CIF]
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