The material structure described by Ca5Zn3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a square co-planar geometry to four equivalent Zn(2) atoms. In the second Ca site, Ca(2) is bonded to two equivalent Zn(1) and three equivalent Zn(2) atoms to form a mixture of distorted edge, corner, and face-sharing CaZn5 trigonal bipyramids. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 8-coordinate geometry to eight equivalent Ca(2) atoms. In the second Zn site, Zn(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), six equivalent Ca(2), and one Zn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Zn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.862
_cell_length_b   7.862
_cell_length_c   9.445
_cell_angle_alpha   114.626
_cell_angle_beta   114.626
_cell_angle_gamma   89.966
_symmetry_Int_Tables_number   1
_cell_volume   471.785
_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  1.000  1.0
  Ca  Ca1  1  0.500  0.500  1.000  1.0
  Ca  Ca2  1  0.318  0.818  0.293  1.0
  Ca  Ca3  1  0.476  0.318  0.293  1.0
  Ca  Ca4  1  0.818  0.976  0.293  1.0
  Ca  Ca5  1  0.524  0.682  0.707  1.0
  Ca  Ca6  1  0.182  0.024  0.707  1.0
  Ca  Ca7  1  0.025  0.525  0.707  1.0
  Ca  Ca8  1  0.682  0.182  0.707  1.0
  Ca  Ca9  1  0.975  0.475  0.293  1.0
  Zn  Zn10  1  0.250  0.250  0.500  1.0
  Zn  Zn11  1  0.750  0.750  0.500  1.0
  Zn  Zn12  1  0.385  0.885  1.000  1.0
  Zn  Zn13  1  0.115  0.385  1.000  1.0
  Zn  Zn14  1  0.885  0.615  0.000  1.0
  Zn  Zn15  1  0.615  0.115  0.000  1.0
[/CIF]
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The material structure described by Ca5Zn3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a square co-planar geometry to four equivalent Zn(2) atoms. In the second Ca site, Ca(2) is bonded to two equivalent Zn(1) and three equivalent Zn(2) atoms to form a mixture of distorted edge, corner, and face-sharing CaZn5 trigonal bipyramids. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 8-coordinate geometry to eight equivalent Ca(2) atoms. In the second Zn site, Zn(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), six equivalent Ca(2), and one Zn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Zn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.862
_cell_length_b   7.862
_cell_length_c   9.445
_cell_angle_alpha   114.626
_cell_angle_beta   114.626
_cell_angle_gamma   89.966
_symmetry_Int_Tables_number   1
_cell_volume   471.785
_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  1.000  1.0
  Ca  Ca1  1  0.500  0.500  1.000  1.0
  Ca  Ca2  1  0.318  0.818  0.293  1.0
  Ca  Ca3  1  0.476  0.318  0.293  1.0
  Ca  Ca4  1  0.818  0.976  0.293  1.0
  Ca  Ca5  1  0.524  0.682  0.707  1.0
  Ca  Ca6  1  0.182  0.024  0.707  1.0
  Ca  Ca7  1  0.025  0.525  0.707  1.0
  Ca  Ca8  1  0.682  0.182  0.707  1.0
  Ca  Ca9  1  0.975  0.475  0.293  1.0
  Zn  Zn10  1  0.250  0.250  0.500  1.0
  Zn  Zn11  1  0.750  0.750  0.500  1.0
  Zn  Zn12  1  0.385  0.885  1.000  1.0
  Zn  Zn13  1  0.115  0.385  1.000  1.0
  Zn  Zn14  1  0.885  0.615  0.000  1.0
  Zn  Zn15  1  0.615  0.115  0.000  1.0
[/CIF]
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