The crystal structure described by Ba2Cd2As3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one As(2), two equivalent As(1), and three equivalent As(3) atoms to form distorted BaAs6 octahedra that share corners with three equivalent Cd(1)Ba2As4 tetrahedra, corners with four equivalent Cd(2)BaAs4 tetrahedra, edges with four equivalent Ba(1)As6 octahedra, edges with two equivalent Cd(2)BaAs4 tetrahedra, and edges with three equivalent Cd(1)Ba2As4 tetrahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Cd(2), two equivalent Cd(1), three equivalent As(2), and four equivalent As(1) atoms. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to two equivalent Ba(2), one As(1), one As(2), and two equivalent As(3) atoms to form distorted CdBa2As4 tetrahedra that share corners with three equivalent Ba(1)As6 octahedra, corners with two equivalent Cd(2)BaAs4 tetrahedra, edges with three equivalent Ba(1)As6 octahedra, edges with two equivalent Cd(1)Ba2As4 tetrahedra, and faces with two equivalent Cd(2)BaAs4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-49°. In the second Cd site, Cd(2) is bonded to one Ba(2), two equivalent As(2), and two equivalent As(3) atoms to form distorted CdBaAs4 tetrahedra that share corners with four equivalent Ba(1)As6 octahedra, corners with two equivalent Cd(1)Ba2As4 tetrahedra, corners with two equivalent Cd(2)BaAs4 tetrahedra, edges with two equivalent Ba(1)As6 octahedra,  an edgeedge with one Cd(2)BaAs4 tetrahedra, and faces with two equivalent Cd(1)Ba2As4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-56°. There are three 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), one Cd(1), and one As(1) atom. In the second As site, As(2) is bonded in a 7-coordinate geometry to one Ba(1), three equivalent Ba(2), one Cd(1), and two equivalent Cd(2) atoms. In the third As site, As(3) is bonded to three equivalent Ba(1), two equivalent Cd(1), and two equivalent Cd(2) atoms to form distorted edge-sharing AsBa3Cd4 pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Cd2As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.598
_cell_length_b   8.991
_cell_length_c   10.624
_cell_angle_alpha   81.525
_cell_angle_beta   77.502
_cell_angle_gamma   75.184
_symmetry_Int_Tables_number   1
_cell_volume   412.591
_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  0.269  0.131  0.332  1.0
  Ba  Ba1  1  0.731  0.869  0.668  1.0
  Ba  Ba2  1  0.393  0.263  0.952  1.0
  Ba  Ba3  1  0.607  0.737  0.048  1.0
  Cd  Cd4  1  0.041  0.233  0.685  1.0
  Cd  Cd5  1  0.959  0.767  0.315  1.0
  Cd  Cd6  1  0.411  0.527  0.652  1.0
  Cd  Cd7  1  0.589  0.473  0.348  1.0
  As  As8  1  0.072  0.973  0.883  1.0
  As  As9  1  0.928  0.027  0.117  1.0
  As  As10  1  0.151  0.496  0.202  1.0
  As  As11  1  0.849  0.504  0.798  1.0
  As  As12  1  0.385  0.769  0.460  1.0
  As  As13  1  0.615  0.231  0.540  1.0
[/CIF]
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The crystal structure described by Ba2Cd2As3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one As(2), two equivalent As(1), and three equivalent As(3) atoms to form distorted BaAs6 octahedra that share corners with three equivalent Cd(1)Ba2As4 tetrahedra, corners with four equivalent Cd(2)BaAs4 tetrahedra, edges with four equivalent Ba(1)As6 octahedra, edges with two equivalent Cd(2)BaAs4 tetrahedra, and edges with three equivalent Cd(1)Ba2As4 tetrahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Cd(2), two equivalent Cd(1), three equivalent As(2), and four equivalent As(1) atoms. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to two equivalent Ba(2), one As(1), one As(2), and two equivalent As(3) atoms to form distorted CdBa2As4 tetrahedra that share corners with three equivalent Ba(1)As6 octahedra, corners with two equivalent Cd(2)BaAs4 tetrahedra, edges with three equivalent Ba(1)As6 octahedra, edges with two equivalent Cd(1)Ba2As4 tetrahedra, and faces with two equivalent Cd(2)BaAs4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-49°. In the second Cd site, Cd(2) is bonded to one Ba(2), two equivalent As(2), and two equivalent As(3) atoms to form distorted CdBaAs4 tetrahedra that share corners with four equivalent Ba(1)As6 octahedra, corners with two equivalent Cd(1)Ba2As4 tetrahedra, corners with two equivalent Cd(2)BaAs4 tetrahedra, edges with two equivalent Ba(1)As6 octahedra,  an edgeedge with one Cd(2)BaAs4 tetrahedra, and faces with two equivalent Cd(1)Ba2As4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-56°. There are three 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), one Cd(1), and one As(1) atom. In the second As site, As(2) is bonded in a 7-coordinate geometry to one Ba(1), three equivalent Ba(2), one Cd(1), and two equivalent Cd(2) atoms. In the third As site, As(3) is bonded to three equivalent Ba(1), two equivalent Cd(1), and two equivalent Cd(2) atoms to form distorted edge-sharing AsBa3Cd4 pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Cd2As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.598
_cell_length_b   8.991
_cell_length_c   10.624
_cell_angle_alpha   81.525
_cell_angle_beta   77.502
_cell_angle_gamma   75.184
_symmetry_Int_Tables_number   1
_cell_volume   412.591
_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  0.269  0.131  0.332  1.0
  Ba  Ba1  1  0.731  0.869  0.668  1.0
  Ba  Ba2  1  0.393  0.263  0.952  1.0
  Ba  Ba3  1  0.607  0.737  0.048  1.0
  Cd  Cd4  1  0.041  0.233  0.685  1.0
  Cd  Cd5  1  0.959  0.767  0.315  1.0
  Cd  Cd6  1  0.411  0.527  0.652  1.0
  Cd  Cd7  1  0.589  0.473  0.348  1.0
  As  As8  1  0.072  0.973  0.883  1.0
  As  As9  1  0.928  0.027  0.117  1.0
  As  As10  1  0.151  0.496  0.202  1.0
  As  As11  1  0.849  0.504  0.798  1.0
  As  As12  1  0.385  0.769  0.460  1.0
  As  As13  1  0.615  0.231  0.540  1.0
[/CIF]
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