The structure described by Ca5Au4 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to three equivalent Au(1) and four equivalent Au(2) atoms. In the second Ca site, Ca(2) is bonded to three equivalent Au(1) and three equivalent Au(2) atoms to form a mixture of distorted edge, corner, and face-sharing CaAu6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 37-45°. In the third Ca site, Ca(3) is bonded to two equivalent Au(2) and four equivalent Au(1) atoms to form a mixture of corner and face-sharing CaAu6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 9-coordinate geometry to two equivalent Ca(3), three equivalent Ca(1), three equivalent Ca(2), and one Au(1) atom. In the second Au site, Au(2) is bonded in a 9-coordinate geometry to one Ca(3), three equivalent Ca(2), four equivalent Ca(1), and one Au(2) atom. is represented by the CIF file [CIF]
data_Ca5Au4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.720
_cell_length_b   8.060
_cell_length_c   8.049
_cell_angle_alpha   90.000
_cell_angle_beta   109.182
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   473.041
_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  0.069  0.321  0.692  1.0
  Ca  Ca1  1  0.569  0.179  0.692  1.0
  Ca  Ca2  1  0.431  0.821  0.308  1.0
  Ca  Ca3  1  0.253  0.329  0.257  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Ca  Ca5  1  0.931  0.679  0.308  1.0
  Ca  Ca6  1  0.247  0.829  0.743  1.0
  Ca  Ca7  1  0.753  0.171  0.257  1.0
  Ca  Ca8  1  0.747  0.671  0.743  1.0
  Ca  Ca9  1  0.500  0.500  0.000  1.0
  Au  Au10  1  0.629  0.869  0.013  1.0
  Au  Au11  1  0.856  0.967  0.580  1.0
  Au  Au12  1  0.371  0.131  0.987  1.0
  Au  Au13  1  0.356  0.533  0.580  1.0
  Au  Au14  1  0.871  0.369  0.987  1.0
  Au  Au15  1  0.644  0.467  0.420  1.0
  Au  Au16  1  0.144  0.033  0.420  1.0
  Au  Au17  1  0.129  0.631  0.013  1.0
[/CIF]
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The structure described by Ca5Au4 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to three equivalent Au(1) and four equivalent Au(2) atoms. In the second Ca site, Ca(2) is bonded to three equivalent Au(1) and three equivalent Au(2) atoms to form a mixture of distorted edge, corner, and face-sharing CaAu6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 37-45°. In the third Ca site, Ca(3) is bonded to two equivalent Au(2) and four equivalent Au(1) atoms to form a mixture of corner and face-sharing CaAu6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 9-coordinate geometry to two equivalent Ca(3), three equivalent Ca(1), three equivalent Ca(2), and one Au(1) atom. In the second Au site, Au(2) is bonded in a 9-coordinate geometry to one Ca(3), three equivalent Ca(2), four equivalent Ca(1), and one Au(2) atom. is represented by the CIF file [CIF]
data_Ca5Au4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.720
_cell_length_b   8.060
_cell_length_c   8.049
_cell_angle_alpha   90.000
_cell_angle_beta   109.182
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   473.041
_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  0.069  0.321  0.692  1.0
  Ca  Ca1  1  0.569  0.179  0.692  1.0
  Ca  Ca2  1  0.431  0.821  0.308  1.0
  Ca  Ca3  1  0.253  0.329  0.257  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Ca  Ca5  1  0.931  0.679  0.308  1.0
  Ca  Ca6  1  0.247  0.829  0.743  1.0
  Ca  Ca7  1  0.753  0.171  0.257  1.0
  Ca  Ca8  1  0.747  0.671  0.743  1.0
  Ca  Ca9  1  0.500  0.500  0.000  1.0
  Au  Au10  1  0.629  0.869  0.013  1.0
  Au  Au11  1  0.856  0.967  0.580  1.0
  Au  Au12  1  0.371  0.131  0.987  1.0
  Au  Au13  1  0.356  0.533  0.580  1.0
  Au  Au14  1  0.871  0.369  0.987  1.0
  Au  Au15  1  0.644  0.467  0.420  1.0
  Au  Au16  1  0.144  0.033  0.420  1.0
  Au  Au17  1  0.129  0.631  0.013  1.0
[/CIF]
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