The material described by La3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. La(1) is bonded in a 9-coordinate geometry to four equivalent Sb(1) and five equivalent Sb(2) atoms. Zr(1) is bonded to six equivalent Sb(2) atoms to form face-sharing ZrSb6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to six equivalent La(1) and two equivalent Sb(1) atoms. In the second Sb site, Sb(2) is bonded to five equivalent La(1) and two equivalent Zr(1) atoms to form a mixture of distorted edge, face, and corner-sharing SbLa5Zr2 pentagonal bipyramids. is represented by the CIF file [CIF]
data_La3ZrSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.743
_cell_length_b   9.743
_cell_length_c   6.339
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   521.077
_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
  La  La0  1  0.381  0.000  0.750  1.0
  La  La1  1  0.381  0.381  0.250  1.0
  La  La2  1  0.000  0.619  0.250  1.0
  La  La3  1  0.000  0.381  0.750  1.0
  La  La4  1  0.619  0.619  0.750  1.0
  La  La5  1  0.619  0.000  0.250  1.0
  Zr  Zr6  1  0.000  0.000  0.000  1.0
  Zr  Zr7  1  0.000  0.000  0.500  1.0
  Sb  Sb8  1  0.667  0.333  0.500  1.0
  Sb  Sb9  1  0.333  0.667  0.000  1.0
  Sb  Sb10  1  0.742  0.000  0.750  1.0
  Sb  Sb11  1  0.742  0.742  0.250  1.0
  Sb  Sb12  1  0.333  0.667  0.500  1.0
  Sb  Sb13  1  0.667  0.333  0.000  1.0
  Sb  Sb14  1  0.258  0.000  0.250  1.0
  Sb  Sb15  1  0.258  0.258  0.750  1.0
  Sb  Sb16  1  0.000  0.742  0.750  1.0
  Sb  Sb17  1  0.000  0.258  0.250  1.0
[/CIF]
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The material described by La3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. La(1) is bonded in a 9-coordinate geometry to four equivalent Sb(1) and five equivalent Sb(2) atoms. Zr(1) is bonded to six equivalent Sb(2) atoms to form face-sharing ZrSb6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to six equivalent La(1) and two equivalent Sb(1) atoms. In the second Sb site, Sb(2) is bonded to five equivalent La(1) and two equivalent Zr(1) atoms to form a mixture of distorted edge, face, and corner-sharing SbLa5Zr2 pentagonal bipyramids. is represented by the CIF file [CIF]
data_La3ZrSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.743
_cell_length_b   9.743
_cell_length_c   6.339
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   521.077
_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
  La  La0  1  0.381  0.000  0.750  1.0
  La  La1  1  0.381  0.381  0.250  1.0
  La  La2  1  0.000  0.619  0.250  1.0
  La  La3  1  0.000  0.381  0.750  1.0
  La  La4  1  0.619  0.619  0.750  1.0
  La  La5  1  0.619  0.000  0.250  1.0
  Zr  Zr6  1  0.000  0.000  0.000  1.0
  Zr  Zr7  1  0.000  0.000  0.500  1.0
  Sb  Sb8  1  0.667  0.333  0.500  1.0
  Sb  Sb9  1  0.333  0.667  0.000  1.0
  Sb  Sb10  1  0.742  0.000  0.750  1.0
  Sb  Sb11  1  0.742  0.742  0.250  1.0
  Sb  Sb12  1  0.333  0.667  0.500  1.0
  Sb  Sb13  1  0.667  0.333  0.000  1.0
  Sb  Sb14  1  0.258  0.000  0.250  1.0
  Sb  Sb15  1  0.258  0.258  0.750  1.0
  Sb  Sb16  1  0.000  0.742  0.750  1.0
  Sb  Sb17  1  0.000  0.258  0.250  1.0
[/CIF]
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