The material described by Nd2O2SO4 crystallizes in the tetragonal I-42m space group. Nd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted NdO6 pentagonal pyramids that share corners with four equivalent Nd(1)O6 pentagonal pyramids, corners with two equivalent S(1)O4 tetrahedra, and edges with four equivalent Nd(1)O6 pentagonal pyramids. S(1) is bonded to four equivalent O(1) atoms to form SO4 tetrahedra that share corners with four equivalent Nd(1)O6 pentagonal pyramids. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Nd(1) atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the second O site, O(1) is bonded in a linear geometry to one Nd(1) and one S(1) atom. is represented by the CIF file [CIF]
data_Nd2SO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.150
_cell_length_b   4.153
_cell_length_c   7.891
_cell_angle_alpha   105.258
_cell_angle_beta   105.245
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   126.261
_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
  Nd  Nd0  1  0.827  0.327  0.654  1.0
  Nd  Nd1  1  0.173  0.673  0.346  1.0
  S  S2  1  0.500  1.000  1.000  1.0
  O  O3  1  0.239  0.739  0.882  1.0
  O  O4  1  0.643  0.143  0.882  1.0
  O  O5  1  0.357  0.261  0.118  1.0
  O  O6  1  0.761  0.857  0.118  1.0
  O  O7  1  0.750  0.750  0.500  1.0
  O  O8  1  0.250  0.250  0.500  1.0
[/CIF]
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The material described by Nd2O2SO4 crystallizes in the tetragonal I-42m space group. Nd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted NdO6 pentagonal pyramids that share corners with four equivalent Nd(1)O6 pentagonal pyramids, corners with two equivalent S(1)O4 tetrahedra, and edges with four equivalent Nd(1)O6 pentagonal pyramids. S(1) is bonded to four equivalent O(1) atoms to form SO4 tetrahedra that share corners with four equivalent Nd(1)O6 pentagonal pyramids. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Nd(1) atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the second O site, O(1) is bonded in a linear geometry to one Nd(1) and one S(1) atom. is represented by the CIF file [CIF]
data_Nd2SO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.150
_cell_length_b   4.153
_cell_length_c   7.891
_cell_angle_alpha   105.258
_cell_angle_beta   105.245
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   126.261
_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
  Nd  Nd0  1  0.827  0.327  0.654  1.0
  Nd  Nd1  1  0.173  0.673  0.346  1.0
  S  S2  1  0.500  1.000  1.000  1.0
  O  O3  1  0.239  0.739  0.882  1.0
  O  O4  1  0.643  0.143  0.882  1.0
  O  O5  1  0.357  0.261  0.118  1.0
  O  O6  1  0.761  0.857  0.118  1.0
  O  O7  1  0.750  0.750  0.500  1.0
  O  O8  1  0.250  0.250  0.500  1.0
[/CIF]
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