The structure described by Ba2CdAs2 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent As(1) and three equivalent As(2) atoms to form a mixture of distorted corner and edge-sharing BaAs5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one As(2) and four equivalent As(1) atoms. Cd(1) is bonded in a 4-coordinate geometry to two equivalent As(1) and two equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), four equivalent Ba(2), and two equivalent Cd(1) atoms. In the second As site, As(2) is bonded to one Ba(2), three equivalent Ba(1), and two equivalent Cd(1) atoms to form a mixture of distorted corner and edge-sharing AsBa4Cd2 octahedra. The corner-sharing octahedral tilt angles are 67°. is represented by the CIF file [CIF]
data_Ba2CdAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.088
_cell_length_b   9.088
_cell_length_c   8.170
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   150.488
_symmetry_Int_Tables_number   1
_cell_volume   332.417
_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  0.296  0.704  0.892  1.0
  Ba  Ba1  1  0.704  0.296  0.392  1.0
  Ba  Ba2  1  0.462  0.538  0.230  1.0
  Ba  Ba3  1  0.538  0.462  0.730  1.0
  Cd  Cd4  1  0.094  0.906  0.081  1.0
  Cd  Cd5  1  0.906  0.094  0.581  1.0
  As  As6  1  0.060  0.940  0.429  1.0
  As  As7  1  0.940  0.060  0.929  1.0
  As  As8  1  0.329  0.671  0.501  1.0
  As  As9  1  0.671  0.329  0.001  1.0
[/CIF]
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The structure described by Ba2CdAs2 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent As(1) and three equivalent As(2) atoms to form a mixture of distorted corner and edge-sharing BaAs5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one As(2) and four equivalent As(1) atoms. Cd(1) is bonded in a 4-coordinate geometry to two equivalent As(1) and two equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), four equivalent Ba(2), and two equivalent Cd(1) atoms. In the second As site, As(2) is bonded to one Ba(2), three equivalent Ba(1), and two equivalent Cd(1) atoms to form a mixture of distorted corner and edge-sharing AsBa4Cd2 octahedra. The corner-sharing octahedral tilt angles are 67°. is represented by the CIF file [CIF]
data_Ba2CdAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.088
_cell_length_b   9.088
_cell_length_c   8.170
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   150.488
_symmetry_Int_Tables_number   1
_cell_volume   332.417
_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  0.296  0.704  0.892  1.0
  Ba  Ba1  1  0.704  0.296  0.392  1.0
  Ba  Ba2  1  0.462  0.538  0.230  1.0
  Ba  Ba3  1  0.538  0.462  0.730  1.0
  Cd  Cd4  1  0.094  0.906  0.081  1.0
  Cd  Cd5  1  0.906  0.094  0.581  1.0
  As  As6  1  0.060  0.940  0.429  1.0
  As  As7  1  0.940  0.060  0.929  1.0
  As  As8  1  0.329  0.671  0.501  1.0
  As  As9  1  0.671  0.329  0.001  1.0
[/CIF]
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