The compound described by Li2Ba4(CdP2)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 P(1), and two equivalent P(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 P(3), and two equivalent P(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 P(4), two equivalent P(3), and four equivalent P(2) atoms. In the second Ba site, Ba(2) is bonded to one P(4), two equivalent P(2), and three equivalent P(1) atoms to form a mixture of distorted corner and edge-sharing BaP6 octahedra. The corner-sharing octahedral tilt angles are 37°. 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 P(2), one P(3), and two equivalent P(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 P(1), and two equivalent P(4) atoms. There are four inequivalent P sites. In the first P site, P(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 PBa3LiCd3 pentagonal bipyramids. In the second P site, P(2) is bonded in a 8-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), one Cd(1), and one P(2) atom. In the third P site, P(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 P site, P(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 CIF card [CIF]
data_Ba4Li2(CdP2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.286
_cell_length_b   10.286
_cell_length_c   16.967
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   154.632
_symmetry_Int_Tables_number   1
_cell_volume   769.065
_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  0.984  0.016  0.378  1.0
  Ba  Ba1  1  0.016  0.984  0.622  1.0
  Ba  Ba2  1  0.984  0.016  0.122  1.0
  Ba  Ba3  1  0.016  0.984  0.878  1.0
  Ba  Ba4  1  0.828  0.172  0.932  1.0
  Ba  Ba5  1  0.172  0.828  0.068  1.0
  Ba  Ba6  1  0.828  0.172  0.568  1.0
  Ba  Ba7  1  0.172  0.828  0.432  1.0
  Li  Li8  1  0.849  0.151  0.250  1.0
  Li  Li9  1  0.151  0.849  0.750  1.0
  Li  Li10  1  0.563  0.437  0.250  1.0
  Li  Li11  1  0.437  0.563  0.750  1.0
  Cd  Cd12  1  0.350  0.650  0.374  1.0
  Cd  Cd13  1  0.650  0.350  0.626  1.0
  Cd  Cd14  1  0.350  0.650  0.126  1.0
  Cd  Cd15  1  0.650  0.350  0.874  1.0
  Cd  Cd16  1  0.704  0.296  0.250  1.0
  Cd  Cd17  1  0.296  0.704  0.750  1.0
  P  P18  1  0.781  0.219  0.382  1.0
  P  P19  1  0.219  0.781  0.618  1.0
  P  P20  1  0.781  0.219  0.118  1.0
  P  P21  1  0.219  0.781  0.882  1.0
  P  P22  1  0.556  0.444  0.489  1.0
  P  P23  1  0.444  0.556  0.511  1.0
  P  P24  1  0.556  0.444  0.011  1.0
  P  P25  1  0.444  0.556  0.989  1.0
  P  P26  1  0.430  0.570  0.250  1.0
  P  P27  1  0.570  0.430  0.750  1.0
  P  P28  1  0.120  0.880  0.250  1.0
  P  P29  1  0.880  0.120  0.750  1.0
[/CIF]
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The compound described by Li2Ba4(CdP2)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 P(1), and two equivalent P(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 P(3), and two equivalent P(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 P(4), two equivalent P(3), and four equivalent P(2) atoms. In the second Ba site, Ba(2) is bonded to one P(4), two equivalent P(2), and three equivalent P(1) atoms to form a mixture of distorted corner and edge-sharing BaP6 octahedra. The corner-sharing octahedral tilt angles are 37°. 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 P(2), one P(3), and two equivalent P(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 P(1), and two equivalent P(4) atoms. There are four inequivalent P sites. In the first P site, P(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 PBa3LiCd3 pentagonal bipyramids. In the second P site, P(2) is bonded in a 8-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), one Cd(1), and one P(2) atom. In the third P site, P(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 P site, P(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 CIF card [CIF]
data_Ba4Li2(CdP2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.286
_cell_length_b   10.286
_cell_length_c   16.967
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   154.632
_symmetry_Int_Tables_number   1
_cell_volume   769.065
_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  0.984  0.016  0.378  1.0
  Ba  Ba1  1  0.016  0.984  0.622  1.0
  Ba  Ba2  1  0.984  0.016  0.122  1.0
  Ba  Ba3  1  0.016  0.984  0.878  1.0
  Ba  Ba4  1  0.828  0.172  0.932  1.0
  Ba  Ba5  1  0.172  0.828  0.068  1.0
  Ba  Ba6  1  0.828  0.172  0.568  1.0
  Ba  Ba7  1  0.172  0.828  0.432  1.0
  Li  Li8  1  0.849  0.151  0.250  1.0
  Li  Li9  1  0.151  0.849  0.750  1.0
  Li  Li10  1  0.563  0.437  0.250  1.0
  Li  Li11  1  0.437  0.563  0.750  1.0
  Cd  Cd12  1  0.350  0.650  0.374  1.0
  Cd  Cd13  1  0.650  0.350  0.626  1.0
  Cd  Cd14  1  0.350  0.650  0.126  1.0
  Cd  Cd15  1  0.650  0.350  0.874  1.0
  Cd  Cd16  1  0.704  0.296  0.250  1.0
  Cd  Cd17  1  0.296  0.704  0.750  1.0
  P  P18  1  0.781  0.219  0.382  1.0
  P  P19  1  0.219  0.781  0.618  1.0
  P  P20  1  0.781  0.219  0.118  1.0
  P  P21  1  0.219  0.781  0.882  1.0
  P  P22  1  0.556  0.444  0.489  1.0
  P  P23  1  0.444  0.556  0.511  1.0
  P  P24  1  0.556  0.444  0.011  1.0
  P  P25  1  0.444  0.556  0.989  1.0
  P  P26  1  0.430  0.570  0.250  1.0
  P  P27  1  0.570  0.430  0.750  1.0
  P  P28  1  0.120  0.880  0.250  1.0
  P  P29  1  0.880  0.120  0.750  1.0
[/CIF]
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