The structure described by Ba(NdSe2)2 crystallizes in the tetragonal I-42d space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. Nd(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. Se(1) is bonded to two equivalent Ba(1) and four equivalent Nd(1) atoms to form a mixture of distorted corner, edge, and face-sharing SeBa2Nd4 octahedra. The corner-sharing octahedral tilt angles range from 16-50°. is represented by the CIF card [CIF]
data_Ba(NdSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.982
_cell_length_b   7.982
_cell_length_c   7.983
_cell_angle_alpha   109.382
_cell_angle_beta   109.379
_cell_angle_gamma   109.653
_symmetry_Int_Tables_number   1
_cell_volume   391.552
_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
  Ba  Ba0  1  0.500  0.500  0.000  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  Nd  Nd2  1  0.625  0.996  0.871  1.0
  Nd  Nd3  1  0.004  0.875  0.629  1.0
  Nd  Nd4  1  0.125  0.754  0.129  1.0
  Nd  Nd5  1  0.246  0.375  0.371  1.0
  Se  Se6  1  0.355  0.109  0.092  1.0
  Se  Se7  1  0.359  0.105  0.592  1.0
  Se  Se8  1  0.738  0.645  0.754  1.0
  Se  Se9  1  0.891  0.983  0.246  1.0
  Se  Se10  1  0.512  0.767  0.408  1.0
  Se  Se11  1  0.895  0.488  0.254  1.0
  Se  Se12  1  0.233  0.641  0.746  1.0
  Se  Se13  1  0.017  0.262  0.908  1.0
[/CIF]
.
The structure described by Ba(NdSe2)2 crystallizes in the tetragonal I-42d space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. Nd(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. Se(1) is bonded to two equivalent Ba(1) and four equivalent Nd(1) atoms to form a mixture of distorted corner, edge, and face-sharing SeBa2Nd4 octahedra. The corner-sharing octahedral tilt angles range from 16-50°. is represented by the CIF card [CIF]
data_Ba(NdSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.982
_cell_length_b   7.982
_cell_length_c   7.983
_cell_angle_alpha   109.382
_cell_angle_beta   109.379
_cell_angle_gamma   109.653
_symmetry_Int_Tables_number   1
_cell_volume   391.552
_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
  Ba  Ba0  1  0.500  0.500  0.000  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  Nd  Nd2  1  0.625  0.996  0.871  1.0
  Nd  Nd3  1  0.004  0.875  0.629  1.0
  Nd  Nd4  1  0.125  0.754  0.129  1.0
  Nd  Nd5  1  0.246  0.375  0.371  1.0
  Se  Se6  1  0.355  0.109  0.092  1.0
  Se  Se7  1  0.359  0.105  0.592  1.0
  Se  Se8  1  0.738  0.645  0.754  1.0
  Se  Se9  1  0.891  0.983  0.246  1.0
  Se  Se10  1  0.512  0.767  0.408  1.0
  Se  Se11  1  0.895  0.488  0.254  1.0
  Se  Se12  1  0.233  0.641  0.746  1.0
  Se  Se13  1  0.017  0.262  0.908  1.0
[/CIF]
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