The material structure described by Ba(GaAs)2 is Calaverite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 6-coordinate geometry to three equivalent As(1) and three equivalent As(2) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 3-coordinate geometry to one As(1) and two equivalent As(2) atoms. In the second Ga site, Ga(2) is bonded in a 3-coordinate geometry to one As(2) and two equivalent As(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded to three equivalent Ba(1), one Ga(1), and two equivalent Ga(2) atoms to form a mixture of distorted edge and corner-sharing AsBa3Ga3 octahedra. The corner-sharing octahedral tilt angles range from 24-101°. In the second As site, As(2) is bonded to three equivalent Ba(1), one Ga(2), and two equivalent Ga(1) atoms to form a mixture of distorted edge and corner-sharing AsBa3Ga3 octahedra. The corner-sharing octahedral tilt angles range from 26-101°. is represented by the CIF file [CIF]
data_Ba(GaAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.939
_cell_length_b   7.590
_cell_length_c   7.741
_cell_angle_alpha   64.935
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   528.995
_cell_formula_units_Z   4
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  0.591  0.593  0.719  1.0
  Ba  Ba1  1  0.091  0.407  0.781  1.0
  Ba  Ba2  1  0.409  0.407  0.281  1.0
  Ba  Ba3  1  0.909  0.593  0.219  1.0
  Ga  Ga4  1  0.992  0.937  0.740  1.0
  Ga  Ga5  1  0.492  0.063  0.760  1.0
  Ga  Ga6  1  0.008  0.063  0.260  1.0
  Ga  Ga7  1  0.508  0.937  0.240  1.0
  Ga  Ga8  1  0.294  0.941  0.625  1.0
  Ga  Ga9  1  0.794  0.059  0.875  1.0
  Ga  Ga10  1  0.706  0.059  0.375  1.0
  Ga  Ga11  1  0.206  0.941  0.125  1.0
  As  As12  1  0.688  0.272  0.553  1.0
  As  As13  1  0.188  0.728  0.947  1.0
  As  As14  1  0.312  0.728  0.447  1.0
  As  As15  1  0.812  0.272  0.053  1.0
  As  As16  1  0.884  0.789  0.534  1.0
  As  As17  1  0.384  0.211  0.966  1.0
  As  As18  1  0.116  0.211  0.466  1.0
  As  As19  1  0.616  0.789  0.034  1.0
[/CIF]
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The material structure described by Ba(GaAs)2 is Calaverite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 6-coordinate geometry to three equivalent As(1) and three equivalent As(2) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 3-coordinate geometry to one As(1) and two equivalent As(2) atoms. In the second Ga site, Ga(2) is bonded in a 3-coordinate geometry to one As(2) and two equivalent As(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded to three equivalent Ba(1), one Ga(1), and two equivalent Ga(2) atoms to form a mixture of distorted edge and corner-sharing AsBa3Ga3 octahedra. The corner-sharing octahedral tilt angles range from 24-101°. In the second As site, As(2) is bonded to three equivalent Ba(1), one Ga(2), and two equivalent Ga(1) atoms to form a mixture of distorted edge and corner-sharing AsBa3Ga3 octahedra. The corner-sharing octahedral tilt angles range from 26-101°. is represented by the CIF file [CIF]
data_Ba(GaAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.939
_cell_length_b   7.590
_cell_length_c   7.741
_cell_angle_alpha   64.935
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   528.995
_cell_formula_units_Z   4
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  0.591  0.593  0.719  1.0
  Ba  Ba1  1  0.091  0.407  0.781  1.0
  Ba  Ba2  1  0.409  0.407  0.281  1.0
  Ba  Ba3  1  0.909  0.593  0.219  1.0
  Ga  Ga4  1  0.992  0.937  0.740  1.0
  Ga  Ga5  1  0.492  0.063  0.760  1.0
  Ga  Ga6  1  0.008  0.063  0.260  1.0
  Ga  Ga7  1  0.508  0.937  0.240  1.0
  Ga  Ga8  1  0.294  0.941  0.625  1.0
  Ga  Ga9  1  0.794  0.059  0.875  1.0
  Ga  Ga10  1  0.706  0.059  0.375  1.0
  Ga  Ga11  1  0.206  0.941  0.125  1.0
  As  As12  1  0.688  0.272  0.553  1.0
  As  As13  1  0.188  0.728  0.947  1.0
  As  As14  1  0.312  0.728  0.447  1.0
  As  As15  1  0.812  0.272  0.053  1.0
  As  As16  1  0.884  0.789  0.534  1.0
  As  As17  1  0.384  0.211  0.966  1.0
  As  As18  1  0.116  0.211  0.466  1.0
  As  As19  1  0.616  0.789  0.034  1.0
[/CIF]
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