The crystal structure described by Nd5(MnB3)2 crystallizes in the trigonal R-3m space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a linear geometry to two equivalent Mn(1) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to six equivalent B(1) atoms. In the third Nd site, Nd(3) is bonded in a 6-coordinate geometry to six equivalent B(1) atoms. Mn(1) is bonded in a 7-coordinate geometry to one Nd(1) and six equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Nd(2), two equivalent Nd(3), two equivalent Mn(1), and three equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd5(MnB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.496
_cell_length_b   5.496
_cell_length_c   8.704
_cell_angle_alpha   71.594
_cell_angle_beta   71.594
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   212.037
_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  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.749  0.749  0.753  1.0
  Nd  Nd2  1  0.251  0.251  0.247  1.0
  Nd  Nd3  1  0.583  0.583  0.251  1.0
  Nd  Nd4  1  0.417  0.417  0.749  1.0
  Mn  Mn5  1  0.881  0.881  0.357  1.0
  Mn  Mn6  1  0.119  0.119  0.643  1.0
  B  B7  1  0.500  0.164  0.500  1.0
  B  B8  1  0.836  0.500  0.500  1.0
  B  B9  1  0.164  0.836  0.500  1.0
  B  B10  1  0.164  0.500  0.500  1.0
  B  B11  1  0.836  0.164  0.500  1.0
  B  B12  1  0.500  0.836  0.500  1.0
[/CIF]
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The crystal structure described by Nd5(MnB3)2 crystallizes in the trigonal R-3m space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a linear geometry to two equivalent Mn(1) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to six equivalent B(1) atoms. In the third Nd site, Nd(3) is bonded in a 6-coordinate geometry to six equivalent B(1) atoms. Mn(1) is bonded in a 7-coordinate geometry to one Nd(1) and six equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Nd(2), two equivalent Nd(3), two equivalent Mn(1), and three equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd5(MnB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.496
_cell_length_b   5.496
_cell_length_c   8.704
_cell_angle_alpha   71.594
_cell_angle_beta   71.594
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   212.037
_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  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.749  0.749  0.753  1.0
  Nd  Nd2  1  0.251  0.251  0.247  1.0
  Nd  Nd3  1  0.583  0.583  0.251  1.0
  Nd  Nd4  1  0.417  0.417  0.749  1.0
  Mn  Mn5  1  0.881  0.881  0.357  1.0
  Mn  Mn6  1  0.119  0.119  0.643  1.0
  B  B7  1  0.500  0.164  0.500  1.0
  B  B8  1  0.836  0.500  0.500  1.0
  B  B9  1  0.164  0.836  0.500  1.0
  B  B10  1  0.164  0.500  0.500  1.0
  B  B11  1  0.836  0.164  0.500  1.0
  B  B12  1  0.500  0.836  0.500  1.0
[/CIF]
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