The compound described by Ba5Sb4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one Sb(2), two equivalent Sb(3), and three equivalent Sb(1) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one Sb(3), two equivalent Sb(2), and three equivalent Sb(1) atoms. In the third Ba site, Ba(3) is bonded to two equivalent Sb(1), two equivalent Sb(2), and two equivalent Sb(3) atoms to form corner-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. There are three inequivalent Sb sites. In the first Sb site, Sb(3) is bonded in a 9-coordinate geometry to two equivalent Ba(2), two equivalent Ba(3), four equivalent Ba(1), and one Sb(2) atom. In the second Sb site, Sb(1) is bonded to one Ba(3), three equivalent Ba(1), and three equivalent Ba(2) atoms to form a mixture of distorted corner and edge-sharing SbBa7 pentagonal bipyramids. In the third Sb site, Sb(2) is bonded in a 9-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), four equivalent Ba(2), and one Sb(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Sb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.144
_cell_length_b   9.191
_cell_length_c   10.096
_cell_angle_alpha   90.000
_cell_angle_beta   63.073
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   756.458
_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  0.815  0.665  0.208  1.0
  Ba  Ba1  1  0.023  0.835  0.792  1.0
  Ba  Ba2  1  0.685  0.165  0.792  1.0
  Ba  Ba3  1  0.477  0.335  0.208  1.0
  Ba  Ba4  1  0.523  0.665  0.792  1.0
  Ba  Ba5  1  0.315  0.835  0.208  1.0
  Ba  Ba6  1  0.977  0.165  0.208  1.0
  Ba  Ba7  1  0.185  0.335  0.792  1.0
  Ba  Ba8  1  0.500  1.000  0.500  1.0
  Ba  Ba9  1  1.000  0.500  0.500  1.0
  Sb  Sb10  1  0.698  0.000  0.103  1.0
  Sb  Sb11  1  0.802  0.500  0.897  1.0
  Sb  Sb12  1  0.302  0.000  0.897  1.0
  Sb  Sb13  1  0.198  0.500  0.103  1.0
  Sb  Sb14  1  0.612  0.388  0.500  1.0
  Sb  Sb15  1  0.112  0.112  0.500  1.0
  Sb  Sb16  1  0.888  0.888  0.500  1.0
  Sb  Sb17  1  0.388  0.612  0.500  1.0
[/CIF]
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The compound described by Ba5Sb4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one Sb(2), two equivalent Sb(3), and three equivalent Sb(1) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one Sb(3), two equivalent Sb(2), and three equivalent Sb(1) atoms. In the third Ba site, Ba(3) is bonded to two equivalent Sb(1), two equivalent Sb(2), and two equivalent Sb(3) atoms to form corner-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. There are three inequivalent Sb sites. In the first Sb site, Sb(3) is bonded in a 9-coordinate geometry to two equivalent Ba(2), two equivalent Ba(3), four equivalent Ba(1), and one Sb(2) atom. In the second Sb site, Sb(1) is bonded to one Ba(3), three equivalent Ba(1), and three equivalent Ba(2) atoms to form a mixture of distorted corner and edge-sharing SbBa7 pentagonal bipyramids. In the third Sb site, Sb(2) is bonded in a 9-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), four equivalent Ba(2), and one Sb(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Sb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.144
_cell_length_b   9.191
_cell_length_c   10.096
_cell_angle_alpha   90.000
_cell_angle_beta   63.073
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   756.458
_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  0.815  0.665  0.208  1.0
  Ba  Ba1  1  0.023  0.835  0.792  1.0
  Ba  Ba2  1  0.685  0.165  0.792  1.0
  Ba  Ba3  1  0.477  0.335  0.208  1.0
  Ba  Ba4  1  0.523  0.665  0.792  1.0
  Ba  Ba5  1  0.315  0.835  0.208  1.0
  Ba  Ba6  1  0.977  0.165  0.208  1.0
  Ba  Ba7  1  0.185  0.335  0.792  1.0
  Ba  Ba8  1  0.500  1.000  0.500  1.0
  Ba  Ba9  1  1.000  0.500  0.500  1.0
  Sb  Sb10  1  0.698  0.000  0.103  1.0
  Sb  Sb11  1  0.802  0.500  0.897  1.0
  Sb  Sb12  1  0.302  0.000  0.897  1.0
  Sb  Sb13  1  0.198  0.500  0.103  1.0
  Sb  Sb14  1  0.612  0.388  0.500  1.0
  Sb  Sb15  1  0.112  0.112  0.500  1.0
  Sb  Sb16  1  0.888  0.888  0.500  1.0
  Sb  Sb17  1  0.388  0.612  0.500  1.0
[/CIF]
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