The material described by NdF3 crystallizes in the hexagonal P6_3cm space group. Nd(1) is bonded in a 8-coordinate geometry to one F(2), two equivalent F(3), three equivalent F(4), and four equivalent F(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to four equivalent Nd(1) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to three equivalent Nd(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to three equivalent Nd(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to three equivalent Nd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.000
_cell_length_b   7.000
_cell_length_c   7.204
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   305.687
_cell_formula_units_Z   6
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  0.674  0.000  0.753  1.0
  Nd  Nd1  1  0.674  0.674  0.253  1.0
  Nd  Nd2  1  1.000  0.326  0.253  1.0
  Nd  Nd3  1  0.000  0.674  0.753  1.0
  Nd  Nd4  1  0.326  0.326  0.753  1.0
  Nd  Nd5  1  0.326  1.000  0.253  1.0
  F  F6  1  0.622  1.000  0.422  1.0
  F  F7  1  0.622  0.622  0.922  1.0
  F  F8  1  0.000  0.378  0.922  1.0
  F  F9  1  1.000  0.622  0.422  1.0
  F  F10  1  0.378  0.378  0.422  1.0
  F  F11  1  0.378  0.000  0.922  1.0
  F  F12  1  1.000  0.000  0.327  1.0
  F  F13  1  0.000  0.000  0.827  1.0
  F  F14  1  0.333  0.667  0.206  1.0
  F  F15  1  0.667  0.333  0.706  1.0
  F  F16  1  0.333  0.667  0.706  1.0
  F  F17  1  0.667  0.333  0.206  1.0
  F  F18  1  0.277  1.000  0.585  1.0
  F  F19  1  0.277  0.277  0.085  1.0
  F  F20  1  0.000  0.723  0.085  1.0
  F  F21  1  1.000  0.277  0.585  1.0
  F  F22  1  0.723  0.723  0.585  1.0
  F  F23  1  0.723  0.000  0.085  1.0
[/CIF]
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The material described by NdF3 crystallizes in the hexagonal P6_3cm space group. Nd(1) is bonded in a 8-coordinate geometry to one F(2), two equivalent F(3), three equivalent F(4), and four equivalent F(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to four equivalent Nd(1) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to three equivalent Nd(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to three equivalent Nd(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to three equivalent Nd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.000
_cell_length_b   7.000
_cell_length_c   7.204
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   305.687
_cell_formula_units_Z   6
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  0.674  0.000  0.753  1.0
  Nd  Nd1  1  0.674  0.674  0.253  1.0
  Nd  Nd2  1  1.000  0.326  0.253  1.0
  Nd  Nd3  1  0.000  0.674  0.753  1.0
  Nd  Nd4  1  0.326  0.326  0.753  1.0
  Nd  Nd5  1  0.326  1.000  0.253  1.0
  F  F6  1  0.622  1.000  0.422  1.0
  F  F7  1  0.622  0.622  0.922  1.0
  F  F8  1  0.000  0.378  0.922  1.0
  F  F9  1  1.000  0.622  0.422  1.0
  F  F10  1  0.378  0.378  0.422  1.0
  F  F11  1  0.378  0.000  0.922  1.0
  F  F12  1  1.000  0.000  0.327  1.0
  F  F13  1  0.000  0.000  0.827  1.0
  F  F14  1  0.333  0.667  0.206  1.0
  F  F15  1  0.667  0.333  0.706  1.0
  F  F16  1  0.333  0.667  0.706  1.0
  F  F17  1  0.667  0.333  0.206  1.0
  F  F18  1  0.277  1.000  0.585  1.0
  F  F19  1  0.277  0.277  0.085  1.0
  F  F20  1  0.000  0.723  0.085  1.0
  F  F21  1  1.000  0.277  0.585  1.0
  F  F22  1  0.723  0.723  0.585  1.0
  F  F23  1  0.723  0.000  0.085  1.0
[/CIF]
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