The material described by Ba3(PtAl)4 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent Pt(1), four equivalent Pt(2), two equivalent Al(1), and two equivalent Al(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent Pt(2), four equivalent Pt(1), two equivalent Al(1), and two equivalent Al(2) atoms. There are two inequivalent Pt sites. In the first Pt site, Pt(2) is bonded in a 9-coordinate geometry to one Ba(2), four equivalent Ba(1), two equivalent Al(1), and two equivalent Al(2) atoms. In the second Pt site, Pt(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), two equivalent Al(1), and two equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one Ba(2), two equivalent Ba(1), two equivalent Pt(1), and two equivalent Pt(2) atoms to form a mixture of distorted face, corner, and edge-sharing AlBa3Pt4 tetrahedra. In the second Al site, Al(2) is bonded to one Ba(2), two equivalent Ba(1), two equivalent Pt(1), and two equivalent Pt(2) atoms to form a mixture of distorted face, corner, and edge-sharing AlBa3Pt4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(AlPt)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.827
_cell_length_b   6.827
_cell_length_c   11.967
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.864
_symmetry_Int_Tables_number   1
_cell_volume   536.462
_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
  Ba  Ba0  1  0.219  0.781  0.500  1.0
  Ba  Ba1  1  0.219  0.781  0.000  1.0
  Ba  Ba2  1  0.781  0.219  0.500  1.0
  Ba  Ba3  1  0.781  0.219  0.000  1.0
  Ba  Ba4  1  0.023  0.023  0.250  1.0
  Ba  Ba5  1  0.977  0.977  0.750  1.0
  Al  Al6  1  0.514  0.784  0.250  1.0
  Al  Al7  1  0.216  0.486  0.750  1.0
  Al  Al8  1  0.486  0.216  0.750  1.0
  Al  Al9  1  0.784  0.514  0.250  1.0
  Al  Al10  1  0.397  0.397  0.375  1.0
  Al  Al11  1  0.603  0.603  0.625  1.0
  Al  Al12  1  0.397  0.397  0.125  1.0
  Al  Al13  1  0.603  0.603  0.875  1.0
  Pt  Pt14  1  0.533  0.161  0.250  1.0
  Pt  Pt15  1  0.839  0.467  0.750  1.0
  Pt  Pt16  1  0.467  0.839  0.750  1.0
  Pt  Pt17  1  0.161  0.533  0.250  1.0
  Pt  Pt18  1  0.300  0.300  0.926  1.0
  Pt  Pt19  1  0.700  0.700  0.074  1.0
  Pt  Pt20  1  0.300  0.300  0.574  1.0
  Pt  Pt21  1  0.700  0.700  0.426  1.0
[/CIF]
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The material described by Ba3(PtAl)4 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent Pt(1), four equivalent Pt(2), two equivalent Al(1), and two equivalent Al(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent Pt(2), four equivalent Pt(1), two equivalent Al(1), and two equivalent Al(2) atoms. There are two inequivalent Pt sites. In the first Pt site, Pt(2) is bonded in a 9-coordinate geometry to one Ba(2), four equivalent Ba(1), two equivalent Al(1), and two equivalent Al(2) atoms. In the second Pt site, Pt(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), two equivalent Al(1), and two equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one Ba(2), two equivalent Ba(1), two equivalent Pt(1), and two equivalent Pt(2) atoms to form a mixture of distorted face, corner, and edge-sharing AlBa3Pt4 tetrahedra. In the second Al site, Al(2) is bonded to one Ba(2), two equivalent Ba(1), two equivalent Pt(1), and two equivalent Pt(2) atoms to form a mixture of distorted face, corner, and edge-sharing AlBa3Pt4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(AlPt)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.827
_cell_length_b   6.827
_cell_length_c   11.967
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.864
_symmetry_Int_Tables_number   1
_cell_volume   536.462
_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
  Ba  Ba0  1  0.219  0.781  0.500  1.0
  Ba  Ba1  1  0.219  0.781  0.000  1.0
  Ba  Ba2  1  0.781  0.219  0.500  1.0
  Ba  Ba3  1  0.781  0.219  0.000  1.0
  Ba  Ba4  1  0.023  0.023  0.250  1.0
  Ba  Ba5  1  0.977  0.977  0.750  1.0
  Al  Al6  1  0.514  0.784  0.250  1.0
  Al  Al7  1  0.216  0.486  0.750  1.0
  Al  Al8  1  0.486  0.216  0.750  1.0
  Al  Al9  1  0.784  0.514  0.250  1.0
  Al  Al10  1  0.397  0.397  0.375  1.0
  Al  Al11  1  0.603  0.603  0.625  1.0
  Al  Al12  1  0.397  0.397  0.125  1.0
  Al  Al13  1  0.603  0.603  0.875  1.0
  Pt  Pt14  1  0.533  0.161  0.250  1.0
  Pt  Pt15  1  0.839  0.467  0.750  1.0
  Pt  Pt16  1  0.467  0.839  0.750  1.0
  Pt  Pt17  1  0.161  0.533  0.250  1.0
  Pt  Pt18  1  0.300  0.300  0.926  1.0
  Pt  Pt19  1  0.700  0.700  0.074  1.0
  Pt  Pt20  1  0.300  0.300  0.574  1.0
  Pt  Pt21  1  0.700  0.700  0.426  1.0
[/CIF]
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