The material structure described by U4LuS5O4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 9-coordinate geometry to five equivalent S(1) and four equivalent O(1) atoms. In the second U site, U(2) is bonded in a 4-coordinate geometry to four equivalent S(2) and four equivalent O(1) atoms. Lu(1) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to five equivalent U(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent U(2) and one Lu(1) atom. In the third S site, S(3) is bonded in a square co-planar geometry to four equivalent Lu(1) atoms. O(1) is bonded to two equivalent U(1) and two equivalent U(2) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. is represented by the CIF card [CIF]
data_LuU4S5O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.478
_cell_length_b   17.478
_cell_length_c   17.478
_cell_angle_alpha   167.550
_cell_angle_beta   167.550
_cell_angle_gamma   17.642
_symmetry_Int_Tables_number   1
_cell_volume   248.127
_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
  Lu  Lu0  1  0.500  0.500  0.000  1.0
  U  U1  1  0.308  0.308  0.000  1.0
  U  U2  1  0.692  0.692  0.000  1.0
  U  U3  1  0.114  0.114  0.000  1.0
  U  U4  1  0.886  0.886  0.000  1.0
  S  S5  1  0.777  0.777  0.000  1.0
  S  S6  1  0.423  0.423  0.000  1.0
  S  S7  1  0.223  0.223  0.000  1.0
  S  S8  1  0.577  0.577  0.000  1.0
  S  S9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.651  0.151  0.500  1.0
  O  O11  1  0.151  0.651  0.500  1.0
  O  O12  1  0.349  0.849  0.500  1.0
  O  O13  1  0.849  0.349  0.500  1.0
[/CIF]
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The material structure described by U4LuS5O4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 9-coordinate geometry to five equivalent S(1) and four equivalent O(1) atoms. In the second U site, U(2) is bonded in a 4-coordinate geometry to four equivalent S(2) and four equivalent O(1) atoms. Lu(1) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to five equivalent U(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent U(2) and one Lu(1) atom. In the third S site, S(3) is bonded in a square co-planar geometry to four equivalent Lu(1) atoms. O(1) is bonded to two equivalent U(1) and two equivalent U(2) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. is represented by the CIF card [CIF]
data_LuU4S5O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.478
_cell_length_b   17.478
_cell_length_c   17.478
_cell_angle_alpha   167.550
_cell_angle_beta   167.550
_cell_angle_gamma   17.642
_symmetry_Int_Tables_number   1
_cell_volume   248.127
_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
  Lu  Lu0  1  0.500  0.500  0.000  1.0
  U  U1  1  0.308  0.308  0.000  1.0
  U  U2  1  0.692  0.692  0.000  1.0
  U  U3  1  0.114  0.114  0.000  1.0
  U  U4  1  0.886  0.886  0.000  1.0
  S  S5  1  0.777  0.777  0.000  1.0
  S  S6  1  0.423  0.423  0.000  1.0
  S  S7  1  0.223  0.223  0.000  1.0
  S  S8  1  0.577  0.577  0.000  1.0
  S  S9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.651  0.151  0.500  1.0
  O  O11  1  0.151  0.651  0.500  1.0
  O  O12  1  0.349  0.849  0.500  1.0
  O  O13  1  0.849  0.349  0.500  1.0
[/CIF]
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