The material structure described by Ba5Cd2Sb5F crystallizes in the orthorhombic Cmcm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent Sb(3) and four equivalent Sb(1) atoms to form edge-sharing BaSb6 octahedra. In the second Ba site, Ba(2) is bonded in a bent 120 degrees geometry to two equivalent Sb(3), four equivalent Sb(1), and two equivalent F(1) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to four equivalent Cd(1), two equivalent Sb(2), and four equivalent Sb(1) atoms. In the fourth Ba site, Ba(4) is bonded in a distorted single-bond geometry to two equivalent Sb(2), three equivalent Sb(3), and one F(1) atom. Cd(1) is bonded in a 4-coordinate geometry to two equivalent Ba(3), one Sb(1), one Sb(2), and two equivalent Sb(3) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(2) is bonded in a 8-coordinate geometry to two equivalent Ba(3), four equivalent Ba(4), and two equivalent Cd(1) atoms. In the second Sb site, Sb(3) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(2), three equivalent Ba(4), and two equivalent Cd(1) atoms. In the third Sb site, Sb(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), two equivalent Ba(3), one Cd(1), and one Sb(1) atom. F(1) is bonded to two equivalent Ba(2) and two equivalent Ba(4) atoms to form corner-sharing FBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba5Cd2Sb5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.023
_cell_length_b   12.023
_cell_length_c   15.562
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   156.056
_symmetry_Int_Tables_number   1
_cell_volume   912.912
_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  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Ba  Ba2  1  0.904  0.096  0.750  1.0
  Ba  Ba3  1  0.096  0.904  0.250  1.0
  Ba  Ba4  1  0.101  0.899  0.750  1.0
  Ba  Ba5  1  0.899  0.101  0.250  1.0
  Ba  Ba6  1  0.725  0.275  0.118  1.0
  Ba  Ba7  1  0.275  0.725  0.618  1.0
  Ba  Ba8  1  0.275  0.725  0.882  1.0
  Ba  Ba9  1  0.725  0.275  0.382  1.0
  Cd  Cd10  1  0.633  0.367  0.589  1.0
  Cd  Cd11  1  0.367  0.633  0.089  1.0
  Cd  Cd12  1  0.367  0.633  0.411  1.0
  Cd  Cd13  1  0.633  0.367  0.911  1.0
  Sb  Sb14  1  0.509  0.491  0.658  1.0
  Sb  Sb15  1  0.491  0.509  0.158  1.0
  Sb  Sb16  1  0.491  0.509  0.342  1.0
  Sb  Sb17  1  0.509  0.491  0.842  1.0
  Sb  Sb18  1  0.708  0.292  0.750  1.0
  Sb  Sb19  1  0.292  0.708  0.250  1.0
  Sb  Sb20  1  0.851  0.149  0.510  1.0
  Sb  Sb21  1  0.149  0.851  0.010  1.0
  Sb  Sb22  1  0.149  0.851  0.490  1.0
  Sb  Sb23  1  0.851  0.149  0.990  1.0
  F  F24  1  0.350  0.650  0.750  1.0
  F  F25  1  0.650  0.350  0.250  1.0
[/CIF]
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The material structure described by Ba5Cd2Sb5F crystallizes in the orthorhombic Cmcm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent Sb(3) and four equivalent Sb(1) atoms to form edge-sharing BaSb6 octahedra. In the second Ba site, Ba(2) is bonded in a bent 120 degrees geometry to two equivalent Sb(3), four equivalent Sb(1), and two equivalent F(1) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to four equivalent Cd(1), two equivalent Sb(2), and four equivalent Sb(1) atoms. In the fourth Ba site, Ba(4) is bonded in a distorted single-bond geometry to two equivalent Sb(2), three equivalent Sb(3), and one F(1) atom. Cd(1) is bonded in a 4-coordinate geometry to two equivalent Ba(3), one Sb(1), one Sb(2), and two equivalent Sb(3) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(2) is bonded in a 8-coordinate geometry to two equivalent Ba(3), four equivalent Ba(4), and two equivalent Cd(1) atoms. In the second Sb site, Sb(3) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(2), three equivalent Ba(4), and two equivalent Cd(1) atoms. In the third Sb site, Sb(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), two equivalent Ba(3), one Cd(1), and one Sb(1) atom. F(1) is bonded to two equivalent Ba(2) and two equivalent Ba(4) atoms to form corner-sharing FBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba5Cd2Sb5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.023
_cell_length_b   12.023
_cell_length_c   15.562
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   156.056
_symmetry_Int_Tables_number   1
_cell_volume   912.912
_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  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Ba  Ba2  1  0.904  0.096  0.750  1.0
  Ba  Ba3  1  0.096  0.904  0.250  1.0
  Ba  Ba4  1  0.101  0.899  0.750  1.0
  Ba  Ba5  1  0.899  0.101  0.250  1.0
  Ba  Ba6  1  0.725  0.275  0.118  1.0
  Ba  Ba7  1  0.275  0.725  0.618  1.0
  Ba  Ba8  1  0.275  0.725  0.882  1.0
  Ba  Ba9  1  0.725  0.275  0.382  1.0
  Cd  Cd10  1  0.633  0.367  0.589  1.0
  Cd  Cd11  1  0.367  0.633  0.089  1.0
  Cd  Cd12  1  0.367  0.633  0.411  1.0
  Cd  Cd13  1  0.633  0.367  0.911  1.0
  Sb  Sb14  1  0.509  0.491  0.658  1.0
  Sb  Sb15  1  0.491  0.509  0.158  1.0
  Sb  Sb16  1  0.491  0.509  0.342  1.0
  Sb  Sb17  1  0.509  0.491  0.842  1.0
  Sb  Sb18  1  0.708  0.292  0.750  1.0
  Sb  Sb19  1  0.292  0.708  0.250  1.0
  Sb  Sb20  1  0.851  0.149  0.510  1.0
  Sb  Sb21  1  0.149  0.851  0.010  1.0
  Sb  Sb22  1  0.149  0.851  0.490  1.0
  Sb  Sb23  1  0.851  0.149  0.990  1.0
  F  F24  1  0.350  0.650  0.750  1.0
  F  F25  1  0.650  0.350  0.250  1.0
[/CIF]
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