The crystal structure described by Ca5Au3 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Au(1), two equivalent Au(2), and two equivalent Au(3) atoms to form a mixture of distorted corner, face, and edge-sharing CaAu5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded to one Au(1), two equivalent Au(2), and two equivalent Au(3) atoms to form a mixture of distorted corner, face, and edge-sharing CaAu5 trigonal bipyramids. In the third Ca site, Ca(3) is bonded to one Au(2), two equivalent Au(1), and two equivalent Au(3) atoms to form a mixture of distorted corner, face, and edge-sharing CaAu5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded in a distorted square co-planar geometry to two equivalent Au(1), two equivalent Au(2), and two equivalent Au(3) atoms. There are three inequivalent Au sites. In the first Au site, Au(1) is bonded in a 8-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(4), and four equivalent Ca(3) atoms. In the second Au site, Au(2) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and two equivalent Ca(4) atoms. In the third Au site, Au(3) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(4), and four equivalent Ca(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.826
_cell_length_b   7.826
_cell_length_c   9.149
_cell_angle_alpha   115.340
_cell_angle_beta   115.340
_cell_angle_gamma   90.062
_symmetry_Int_Tables_number   1
_cell_volume   445.915
_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  0.973  0.473  0.288  1.0
  Ca  Ca1  1  0.686  0.186  0.712  1.0
  Ca  Ca2  1  0.027  0.527  0.712  1.0
  Ca  Ca3  1  0.185  0.026  0.712  1.0
  Ca  Ca4  1  0.526  0.685  0.712  1.0
  Ca  Ca5  1  0.815  0.974  0.288  1.0
  Ca  Ca6  1  0.000  0.000  0.000  1.0
  Ca  Ca7  1  0.500  0.500  0.000  1.0
  Ca  Ca8  1  0.314  0.814  0.288  1.0
  Ca  Ca9  1  0.474  0.315  0.288  1.0
  Au  Au10  1  0.628  0.128  0.999  1.0
  Au  Au11  1  0.872  0.628  0.000  1.0
  Au  Au12  1  0.128  0.372  1.000  1.0
  Au  Au13  1  0.372  0.872  0.001  1.0
  Au  Au14  1  0.750  0.750  0.500  1.0
  Au  Au15  1  0.250  0.250  0.500  1.0
[/CIF]
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The crystal structure described by Ca5Au3 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Au(1), two equivalent Au(2), and two equivalent Au(3) atoms to form a mixture of distorted corner, face, and edge-sharing CaAu5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded to one Au(1), two equivalent Au(2), and two equivalent Au(3) atoms to form a mixture of distorted corner, face, and edge-sharing CaAu5 trigonal bipyramids. In the third Ca site, Ca(3) is bonded to one Au(2), two equivalent Au(1), and two equivalent Au(3) atoms to form a mixture of distorted corner, face, and edge-sharing CaAu5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded in a distorted square co-planar geometry to two equivalent Au(1), two equivalent Au(2), and two equivalent Au(3) atoms. There are three inequivalent Au sites. In the first Au site, Au(1) is bonded in a 8-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(4), and four equivalent Ca(3) atoms. In the second Au site, Au(2) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and two equivalent Ca(4) atoms. In the third Au site, Au(3) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(4), and four equivalent Ca(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.826
_cell_length_b   7.826
_cell_length_c   9.149
_cell_angle_alpha   115.340
_cell_angle_beta   115.340
_cell_angle_gamma   90.062
_symmetry_Int_Tables_number   1
_cell_volume   445.915
_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  0.973  0.473  0.288  1.0
  Ca  Ca1  1  0.686  0.186  0.712  1.0
  Ca  Ca2  1  0.027  0.527  0.712  1.0
  Ca  Ca3  1  0.185  0.026  0.712  1.0
  Ca  Ca4  1  0.526  0.685  0.712  1.0
  Ca  Ca5  1  0.815  0.974  0.288  1.0
  Ca  Ca6  1  0.000  0.000  0.000  1.0
  Ca  Ca7  1  0.500  0.500  0.000  1.0
  Ca  Ca8  1  0.314  0.814  0.288  1.0
  Ca  Ca9  1  0.474  0.315  0.288  1.0
  Au  Au10  1  0.628  0.128  0.999  1.0
  Au  Au11  1  0.872  0.628  0.000  1.0
  Au  Au12  1  0.128  0.372  1.000  1.0
  Au  Au13  1  0.372  0.872  0.001  1.0
  Au  Au14  1  0.750  0.750  0.500  1.0
  Au  Au15  1  0.250  0.250  0.500  1.0
[/CIF]
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