The crystal structure described by La4Cu5Sb8 crystallizes in the tetragonal P4mm space group. There are four inequivalent La sites. In the first La site, La(1) is bonded to four equivalent Cu(1), four equivalent Sb(2), and four equivalent Sb(5) atoms to form a mixture of edge, corner, and face-sharing LaCu4Sb8 cuboctahedra. In the second La site, La(2) is bonded to four equivalent Cu(2), four equivalent Sb(1), and four equivalent Sb(6) atoms to form a mixture of edge, corner, and face-sharing LaCu4Sb8 cuboctahedra. In the third La site, La(3) is bonded in a 16-coordinate geometry to four equivalent Cu(1), four equivalent Cu(3), four equivalent Sb(1), and four equivalent Sb(3) atoms. In the fourth La site, La(4) is bonded to four equivalent Cu(2), four equivalent Sb(2), and four equivalent Sb(4) atoms to form a mixture of edge, corner, and face-sharing LaCu4Sb8 cuboctahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to two equivalent La(1), two equivalent La(3), two equivalent Sb(3), and two equivalent Sb(5) atoms. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to two equivalent La(2), two equivalent La(4), two equivalent Sb(4), and two equivalent Sb(6) atoms. In the third Cu site, Cu(3) is bonded in a 9-coordinate geometry to four equivalent La(3), one Sb(3), and four equivalent Sb(1) atoms. There are six inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 10-coordinate geometry to two equivalent La(2), two equivalent La(3), two equivalent Cu(3), and four equivalent Sb(1) atoms. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(4), and four equivalent Sb(2) atoms. In the third Sb site, Sb(3) is bonded in a 9-coordinate geometry to four equivalent La(3), one Cu(3), and four equivalent Cu(1) atoms. In the fourth Sb site, Sb(4) is bonded in a 8-coordinate geometry to four equivalent La(4) and four equivalent Cu(2) atoms. In the fifth Sb site, Sb(5) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Cu(1) atoms. In the sixth Sb site, Sb(6) is bonded in a 8-coordinate geometry to four equivalent La(2) and four equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4Cu5Sb8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.467
_cell_length_b   4.467
_cell_length_c   20.798
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   414.963
_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  0.376  1.0
  La  La1  1  0.500  0.500  0.872  1.0
  La  La2  1  0.000  0.000  0.125  1.0
  La  La3  1  0.000  0.000  0.625  1.0
  Cu  Cu4  1  0.500  0.000  0.250  1.0
  Cu  Cu5  1  0.500  0.000  0.750  1.0
  Cu  Cu6  1  0.000  0.500  0.250  1.0
  Cu  Cu7  1  0.000  0.500  0.750  1.0
  Cu  Cu8  1  0.500  0.500  0.065  1.0
  Sb  Sb9  1  0.500  0.000  0.996  1.0
  Sb  Sb10  1  0.500  0.000  0.500  1.0
  Sb  Sb11  1  0.000  0.500  0.996  1.0
  Sb  Sb12  1  0.000  0.500  0.500  1.0
  Sb  Sb13  1  0.500  0.500  0.185  1.0
  Sb  Sb14  1  0.500  0.500  0.677  1.0
  Sb  Sb15  1  0.000  0.000  0.323  1.0
  Sb  Sb16  1  0.000  0.000  0.823  1.0
[/CIF]
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The crystal structure described by La4Cu5Sb8 crystallizes in the tetragonal P4mm space group. There are four inequivalent La sites. In the first La site, La(1) is bonded to four equivalent Cu(1), four equivalent Sb(2), and four equivalent Sb(5) atoms to form a mixture of edge, corner, and face-sharing LaCu4Sb8 cuboctahedra. In the second La site, La(2) is bonded to four equivalent Cu(2), four equivalent Sb(1), and four equivalent Sb(6) atoms to form a mixture of edge, corner, and face-sharing LaCu4Sb8 cuboctahedra. In the third La site, La(3) is bonded in a 16-coordinate geometry to four equivalent Cu(1), four equivalent Cu(3), four equivalent Sb(1), and four equivalent Sb(3) atoms. In the fourth La site, La(4) is bonded to four equivalent Cu(2), four equivalent Sb(2), and four equivalent Sb(4) atoms to form a mixture of edge, corner, and face-sharing LaCu4Sb8 cuboctahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to two equivalent La(1), two equivalent La(3), two equivalent Sb(3), and two equivalent Sb(5) atoms. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to two equivalent La(2), two equivalent La(4), two equivalent Sb(4), and two equivalent Sb(6) atoms. In the third Cu site, Cu(3) is bonded in a 9-coordinate geometry to four equivalent La(3), one Sb(3), and four equivalent Sb(1) atoms. There are six inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 10-coordinate geometry to two equivalent La(2), two equivalent La(3), two equivalent Cu(3), and four equivalent Sb(1) atoms. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(4), and four equivalent Sb(2) atoms. In the third Sb site, Sb(3) is bonded in a 9-coordinate geometry to four equivalent La(3), one Cu(3), and four equivalent Cu(1) atoms. In the fourth Sb site, Sb(4) is bonded in a 8-coordinate geometry to four equivalent La(4) and four equivalent Cu(2) atoms. In the fifth Sb site, Sb(5) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Cu(1) atoms. In the sixth Sb site, Sb(6) is bonded in a 8-coordinate geometry to four equivalent La(2) and four equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4Cu5Sb8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.467
_cell_length_b   4.467
_cell_length_c   20.798
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   414.963
_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  0.376  1.0
  La  La1  1  0.500  0.500  0.872  1.0
  La  La2  1  0.000  0.000  0.125  1.0
  La  La3  1  0.000  0.000  0.625  1.0
  Cu  Cu4  1  0.500  0.000  0.250  1.0
  Cu  Cu5  1  0.500  0.000  0.750  1.0
  Cu  Cu6  1  0.000  0.500  0.250  1.0
  Cu  Cu7  1  0.000  0.500  0.750  1.0
  Cu  Cu8  1  0.500  0.500  0.065  1.0
  Sb  Sb9  1  0.500  0.000  0.996  1.0
  Sb  Sb10  1  0.500  0.000  0.500  1.0
  Sb  Sb11  1  0.000  0.500  0.996  1.0
  Sb  Sb12  1  0.000  0.500  0.500  1.0
  Sb  Sb13  1  0.500  0.500  0.185  1.0
  Sb  Sb14  1  0.500  0.500  0.677  1.0
  Sb  Sb15  1  0.000  0.000  0.323  1.0
  Sb  Sb16  1  0.000  0.000  0.823  1.0
[/CIF]
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