The material described by Li2Ba4(CdAs2)3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cd(2), two equivalent As(1), and two equivalent As(3) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to four equivalent Ba(1), one Cd(2), one As(3), and two equivalent As(4) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Cd(1), one As(4), two equivalent As(3), and four equivalent As(2) atoms. In the second Ba site, Ba(2) is bonded to one As(4), two equivalent As(2), and three equivalent As(1) atoms to form a mixture of distorted corner and edge-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one As(2), one As(3), and two equivalent As(1) atoms. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), two equivalent As(1), and two equivalent As(4) atoms. There are four inequivalent As sites. In the first As site, As(1) is bonded to one Li(1), three equivalent Ba(2), one Cd(2), and two equivalent Cd(1) atoms to form distorted edge-sharing AsBa3LiCd3 pentagonal bipyramids. In the second As site, As(2) is bonded in a 8-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), one Cd(1), and one As(2) atom. In the third As site, As(3) is bonded in a 9-coordinate geometry to one Li(2), two equivalent Li(1), four equivalent Ba(1), and two equivalent Cd(1) atoms. In the fourth As site, As(4) is bonded in a 8-coordinate geometry to two equivalent Li(2), two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Li2(CdAs2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.578
_cell_length_b   10.578
_cell_length_c   17.375
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   154.528
_symmetry_Int_Tables_number   1
_cell_volume   836.194
_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  0.983  0.017  0.378  1.0
  Ba  Ba1  1  0.017  0.983  0.622  1.0
  Ba  Ba2  1  0.983  0.017  0.122  1.0
  Ba  Ba3  1  0.017  0.983  0.878  1.0
  Ba  Ba4  1  0.827  0.173  0.930  1.0
  Ba  Ba5  1  0.173  0.827  0.070  1.0
  Ba  Ba6  1  0.827  0.173  0.570  1.0
  Ba  Ba7  1  0.173  0.827  0.430  1.0
  Li  Li8  1  0.851  0.149  0.250  1.0
  Li  Li9  1  0.149  0.851  0.750  1.0
  Li  Li10  1  0.564  0.436  0.250  1.0
  Li  Li11  1  0.436  0.564  0.750  1.0
  Cd  Cd12  1  0.351  0.649  0.377  1.0
  Cd  Cd13  1  0.649  0.351  0.623  1.0
  Cd  Cd14  1  0.351  0.649  0.123  1.0
  Cd  Cd15  1  0.649  0.351  0.877  1.0
  Cd  Cd16  1  0.704  0.296  0.250  1.0
  Cd  Cd17  1  0.296  0.704  0.750  1.0
  As  As18  1  0.780  0.220  0.382  1.0
  As  As19  1  0.220  0.780  0.618  1.0
  As  As20  1  0.780  0.220  0.118  1.0
  As  As21  1  0.220  0.780  0.882  1.0
  As  As22  1  0.560  0.440  0.487  1.0
  As  As23  1  0.440  0.560  0.513  1.0
  As  As24  1  0.560  0.440  0.013  1.0
  As  As25  1  0.440  0.560  0.987  1.0
  As  As26  1  0.432  0.568  0.250  1.0
  As  As27  1  0.568  0.432  0.750  1.0
  As  As28  1  0.119  0.881  0.250  1.0
  As  As29  1  0.881  0.119  0.750  1.0
[/CIF]
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The material described by Li2Ba4(CdAs2)3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cd(2), two equivalent As(1), and two equivalent As(3) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to four equivalent Ba(1), one Cd(2), one As(3), and two equivalent As(4) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Cd(1), one As(4), two equivalent As(3), and four equivalent As(2) atoms. In the second Ba site, Ba(2) is bonded to one As(4), two equivalent As(2), and three equivalent As(1) atoms to form a mixture of distorted corner and edge-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one As(2), one As(3), and two equivalent As(1) atoms. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), two equivalent As(1), and two equivalent As(4) atoms. There are four inequivalent As sites. In the first As site, As(1) is bonded to one Li(1), three equivalent Ba(2), one Cd(2), and two equivalent Cd(1) atoms to form distorted edge-sharing AsBa3LiCd3 pentagonal bipyramids. In the second As site, As(2) is bonded in a 8-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), one Cd(1), and one As(2) atom. In the third As site, As(3) is bonded in a 9-coordinate geometry to one Li(2), two equivalent Li(1), four equivalent Ba(1), and two equivalent Cd(1) atoms. In the fourth As site, As(4) is bonded in a 8-coordinate geometry to two equivalent Li(2), two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Li2(CdAs2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.578
_cell_length_b   10.578
_cell_length_c   17.375
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   154.528
_symmetry_Int_Tables_number   1
_cell_volume   836.194
_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  0.983  0.017  0.378  1.0
  Ba  Ba1  1  0.017  0.983  0.622  1.0
  Ba  Ba2  1  0.983  0.017  0.122  1.0
  Ba  Ba3  1  0.017  0.983  0.878  1.0
  Ba  Ba4  1  0.827  0.173  0.930  1.0
  Ba  Ba5  1  0.173  0.827  0.070  1.0
  Ba  Ba6  1  0.827  0.173  0.570  1.0
  Ba  Ba7  1  0.173  0.827  0.430  1.0
  Li  Li8  1  0.851  0.149  0.250  1.0
  Li  Li9  1  0.149  0.851  0.750  1.0
  Li  Li10  1  0.564  0.436  0.250  1.0
  Li  Li11  1  0.436  0.564  0.750  1.0
  Cd  Cd12  1  0.351  0.649  0.377  1.0
  Cd  Cd13  1  0.649  0.351  0.623  1.0
  Cd  Cd14  1  0.351  0.649  0.123  1.0
  Cd  Cd15  1  0.649  0.351  0.877  1.0
  Cd  Cd16  1  0.704  0.296  0.250  1.0
  Cd  Cd17  1  0.296  0.704  0.750  1.0
  As  As18  1  0.780  0.220  0.382  1.0
  As  As19  1  0.220  0.780  0.618  1.0
  As  As20  1  0.780  0.220  0.118  1.0
  As  As21  1  0.220  0.780  0.882  1.0
  As  As22  1  0.560  0.440  0.487  1.0
  As  As23  1  0.440  0.560  0.513  1.0
  As  As24  1  0.560  0.440  0.013  1.0
  As  As25  1  0.440  0.560  0.987  1.0
  As  As26  1  0.432  0.568  0.250  1.0
  As  As27  1  0.568  0.432  0.750  1.0
  As  As28  1  0.119  0.881  0.250  1.0
  As  As29  1  0.881  0.119  0.750  1.0
[/CIF]
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