The compound described by Nd4Se3O4 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 4-coordinate geometry to two equivalent Se(1), two equivalent Se(2), one O(2), one O(3), and two equivalent O(1) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to two equivalent Se(2), two equivalent O(1), and two equivalent O(2) atoms. In the third Nd site, Nd(3) is bonded in a 4-coordinate geometry to four equivalent Se(1), two equivalent O(1), and two equivalent O(3) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Nd(1), two equivalent Nd(3), one Se(1), and one Se(2) atom. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to two equivalent Nd(2), four equivalent Nd(1), and two equivalent Se(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Nd(2), one Nd(3), and two equivalent Nd(1) atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O site, O(3) is bonded to two equivalent Nd(1) and two equivalent Nd(3) atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd4Se3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.017
_cell_length_b   6.783
_cell_length_c   8.466
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.224
_symmetry_Int_Tables_number   1
_cell_volume   220.325
_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  0.683  0.367  0.238  1.0
  Nd  Nd1  1  0.683  0.367  0.762  1.0
  Nd  Nd2  1  0.001  0.003  1.000  1.0
  Nd  Nd3  1  0.017  0.034  0.500  1.0
  Se  Se4  1  0.355  0.710  0.352  1.0
  Se  Se5  1  0.315  0.629  0.000  1.0
  Se  Se6  1  0.355  0.710  0.648  1.0
  O  O7  1  0.088  0.176  0.756  1.0
  O  O8  1  0.589  0.178  0.000  1.0
  O  O9  1  0.615  0.230  0.500  1.0
  O  O10  1  0.088  0.176  0.244  1.0
[/CIF]
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The compound described by Nd4Se3O4 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 4-coordinate geometry to two equivalent Se(1), two equivalent Se(2), one O(2), one O(3), and two equivalent O(1) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to two equivalent Se(2), two equivalent O(1), and two equivalent O(2) atoms. In the third Nd site, Nd(3) is bonded in a 4-coordinate geometry to four equivalent Se(1), two equivalent O(1), and two equivalent O(3) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Nd(1), two equivalent Nd(3), one Se(1), and one Se(2) atom. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to two equivalent Nd(2), four equivalent Nd(1), and two equivalent Se(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Nd(2), one Nd(3), and two equivalent Nd(1) atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O site, O(3) is bonded to two equivalent Nd(1) and two equivalent Nd(3) atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd4Se3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.017
_cell_length_b   6.783
_cell_length_c   8.466
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.224
_symmetry_Int_Tables_number   1
_cell_volume   220.325
_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  0.683  0.367  0.238  1.0
  Nd  Nd1  1  0.683  0.367  0.762  1.0
  Nd  Nd2  1  0.001  0.003  1.000  1.0
  Nd  Nd3  1  0.017  0.034  0.500  1.0
  Se  Se4  1  0.355  0.710  0.352  1.0
  Se  Se5  1  0.315  0.629  0.000  1.0
  Se  Se6  1  0.355  0.710  0.648  1.0
  O  O7  1  0.088  0.176  0.756  1.0
  O  O8  1  0.589  0.178  0.000  1.0
  O  O9  1  0.615  0.230  0.500  1.0
  O  O10  1  0.088  0.176  0.244  1.0
[/CIF]
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