The material described by Ca5Au2 crystallizes in the triclinic P-1 space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one Au(1) and two equivalent Au(2) atoms. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to one Au(2) and two equivalent Au(1) atoms. In the third Ca site, Ca(3) is bonded to two equivalent Au(1) and two equivalent Au(2) atoms to form distorted edge-sharing CaAu4 tetrahedra. In the fourth Ca site, Ca(4) is bonded in a 2-coordinate geometry to one Au(2) and two equivalent Au(1) atoms. In the fifth Ca site, Ca(5) is bonded in a 2-coordinate geometry to one Au(1) and two equivalent Au(2) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 8-coordinate geometry to one Ca(1), one Ca(5), two equivalent Ca(2), two equivalent Ca(3), and two equivalent Ca(4) atoms. In the second Au site, Au(2) is bonded in a 8-coordinate geometry to one Ca(2), one Ca(4), two equivalent Ca(1), two equivalent Ca(3), and two equivalent Ca(5) atoms. is represented by the CIF card [CIF]
data_Ca5Au2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.910
_cell_length_b   7.728
_cell_length_c   9.099
_cell_angle_alpha   96.993
_cell_angle_beta   112.416
_cell_angle_gamma   90.084
_symmetry_Int_Tables_number   1
_cell_volume   445.246
_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  0.201  0.185  0.564  1.0
  Ca  Ca1  1  0.637  0.315  0.436  1.0
  Ca  Ca2  1  0.799  0.815  0.436  1.0
  Ca  Ca3  1  0.363  0.685  0.564  1.0
  Ca  Ca4  1  0.575  0.750  0.000  1.0
  Ca  Ca5  1  0.425  0.250  1.000  1.0
  Ca  Ca6  1  0.016  0.579  0.818  1.0
  Ca  Ca7  1  0.197  0.921  0.182  1.0
  Ca  Ca8  1  0.984  0.421  0.182  1.0
  Ca  Ca9  1  0.803  0.079  0.818  1.0
  Au  Au10  1  0.597  0.419  0.778  1.0
  Au  Au11  1  0.819  0.082  0.222  1.0
  Au  Au12  1  0.403  0.581  0.222  1.0
  Au  Au13  1  0.181  0.918  0.778  1.0
[/CIF]
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The material described by Ca5Au2 crystallizes in the triclinic P-1 space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one Au(1) and two equivalent Au(2) atoms. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to one Au(2) and two equivalent Au(1) atoms. In the third Ca site, Ca(3) is bonded to two equivalent Au(1) and two equivalent Au(2) atoms to form distorted edge-sharing CaAu4 tetrahedra. In the fourth Ca site, Ca(4) is bonded in a 2-coordinate geometry to one Au(2) and two equivalent Au(1) atoms. In the fifth Ca site, Ca(5) is bonded in a 2-coordinate geometry to one Au(1) and two equivalent Au(2) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 8-coordinate geometry to one Ca(1), one Ca(5), two equivalent Ca(2), two equivalent Ca(3), and two equivalent Ca(4) atoms. In the second Au site, Au(2) is bonded in a 8-coordinate geometry to one Ca(2), one Ca(4), two equivalent Ca(1), two equivalent Ca(3), and two equivalent Ca(5) atoms. is represented by the CIF card [CIF]
data_Ca5Au2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.910
_cell_length_b   7.728
_cell_length_c   9.099
_cell_angle_alpha   96.993
_cell_angle_beta   112.416
_cell_angle_gamma   90.084
_symmetry_Int_Tables_number   1
_cell_volume   445.246
_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  0.201  0.185  0.564  1.0
  Ca  Ca1  1  0.637  0.315  0.436  1.0
  Ca  Ca2  1  0.799  0.815  0.436  1.0
  Ca  Ca3  1  0.363  0.685  0.564  1.0
  Ca  Ca4  1  0.575  0.750  0.000  1.0
  Ca  Ca5  1  0.425  0.250  1.000  1.0
  Ca  Ca6  1  0.016  0.579  0.818  1.0
  Ca  Ca7  1  0.197  0.921  0.182  1.0
  Ca  Ca8  1  0.984  0.421  0.182  1.0
  Ca  Ca9  1  0.803  0.079  0.818  1.0
  Au  Au10  1  0.597  0.419  0.778  1.0
  Au  Au11  1  0.819  0.082  0.222  1.0
  Au  Au12  1  0.403  0.581  0.222  1.0
  Au  Au13  1  0.181  0.918  0.778  1.0
[/CIF]
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