The material described by LaSb5O12 crystallizes in the trigonal R-3m space group. La(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form LaO12 cuboctahedra that share faces with six equivalent Sb(1)O6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SbO6 octahedra that share corners with four equivalent Sb(1)O6 octahedra and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the second Sb site, Sb(2) is bonded in a distorted T-shaped geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), one Sb(1), and one Sb(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1) and two equivalent Sb(1) atoms. is represented by the CIF card [CIF]
data_LaSb5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.928
_cell_length_b   6.928
_cell_length_c   6.928
_cell_angle_alpha   63.596
_cell_angle_beta   63.596
_cell_angle_gamma   63.596
_symmetry_Int_Tables_number   1
_cell_volume   253.761
_cell_formula_units_Z   1
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
  La  La0  1  0.500  0.500  0.500  1.0
  Sb  Sb1  1  0.500  0.000  0.500  1.0
  Sb  Sb2  1  0.000  0.500  0.500  1.0
  Sb  Sb3  1  0.500  0.500  0.000  1.0
  Sb  Sb4  1  0.849  0.849  0.849  1.0
  Sb  Sb5  1  0.151  0.151  0.151  1.0
  O  O6  1  0.652  0.047  0.652  1.0
  O  O7  1  0.047  0.652  0.652  1.0
  O  O8  1  0.652  0.652  0.047  1.0
  O  O9  1  0.348  0.953  0.348  1.0
  O  O10  1  0.953  0.348  0.348  1.0
  O  O11  1  0.348  0.348  0.953  1.0
  O  O12  1  0.616  0.242  0.242  1.0
  O  O13  1  0.242  0.616  0.242  1.0
  O  O14  1  0.242  0.242  0.616  1.0
  O  O15  1  0.758  0.384  0.758  1.0
  O  O16  1  0.758  0.758  0.384  1.0
  O  O17  1  0.384  0.758  0.758  1.0
[/CIF]
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The material described by LaSb5O12 crystallizes in the trigonal R-3m space group. La(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form LaO12 cuboctahedra that share faces with six equivalent Sb(1)O6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SbO6 octahedra that share corners with four equivalent Sb(1)O6 octahedra and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the second Sb site, Sb(2) is bonded in a distorted T-shaped geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), one Sb(1), and one Sb(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1) and two equivalent Sb(1) atoms. is represented by the CIF card [CIF]
data_LaSb5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.928
_cell_length_b   6.928
_cell_length_c   6.928
_cell_angle_alpha   63.596
_cell_angle_beta   63.596
_cell_angle_gamma   63.596
_symmetry_Int_Tables_number   1
_cell_volume   253.761
_cell_formula_units_Z   1
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
  La  La0  1  0.500  0.500  0.500  1.0
  Sb  Sb1  1  0.500  0.000  0.500  1.0
  Sb  Sb2  1  0.000  0.500  0.500  1.0
  Sb  Sb3  1  0.500  0.500  0.000  1.0
  Sb  Sb4  1  0.849  0.849  0.849  1.0
  Sb  Sb5  1  0.151  0.151  0.151  1.0
  O  O6  1  0.652  0.047  0.652  1.0
  O  O7  1  0.047  0.652  0.652  1.0
  O  O8  1  0.652  0.652  0.047  1.0
  O  O9  1  0.348  0.953  0.348  1.0
  O  O10  1  0.953  0.348  0.348  1.0
  O  O11  1  0.348  0.348  0.953  1.0
  O  O12  1  0.616  0.242  0.242  1.0
  O  O13  1  0.242  0.616  0.242  1.0
  O  O14  1  0.242  0.242  0.616  1.0
  O  O15  1  0.758  0.384  0.758  1.0
  O  O16  1  0.758  0.758  0.384  1.0
  O  O17  1  0.384  0.758  0.758  1.0
[/CIF]
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