The structure described by Nd4Fe4As4O3F crystallizes in the tetragonal I-42m space group. Nd(1) is bonded in a 4-coordinate geometry to four equivalent As(1), one O(1), two equivalent O(2), and one F(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent As(1) atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. In the second Fe site, Fe(2) is bonded to four equivalent As(1) atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. As(1) is bonded in a 8-coordinate geometry to four equivalent Nd(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent F(1)Nd4 tetrahedra and edges with four equivalent O(2)Nd4 tetrahedra. In the second O site, O(2) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent F(1)Nd4 tetrahedra. F(1) is bonded to four equivalent Nd(1) atoms to form FNd4 tetrahedra that share corners with four equivalent O(1)Nd4 tetrahedra and edges with four equivalent O(2)Nd4 tetrahedra. is represented by the CIF card [CIF]
data_Nd4Fe4As4O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.968
_cell_length_b   9.968
_cell_length_c   9.968
_cell_angle_alpha   146.603
_cell_angle_beta   146.603
_cell_angle_gamma   47.952
_symmetry_Int_Tables_number   1
_cell_volume   298.834
_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  0.690  0.690  0.520  1.0
  Nd  Nd1  1  0.170  0.170  0.480  1.0
  Nd  Nd2  1  0.310  0.830  0.000  1.0
  Nd  Nd3  1  0.830  0.310  0.000  1.0
  Fe  Fe4  1  0.250  0.250  0.000  1.0
  Fe  Fe5  1  0.750  0.750  0.000  1.0
  Fe  Fe6  1  0.750  0.250  0.500  1.0
  Fe  Fe7  1  0.250  0.750  0.500  1.0
  As  As8  1  0.410  0.410  0.502  1.0
  As  As9  1  0.907  0.907  0.498  1.0
  As  As10  1  0.590  0.093  0.000  1.0
  As  As11  1  0.093  0.590  0.000  1.0
  O  O12  1  0.000  0.000  0.000  1.0
  O  O13  1  0.000  0.500  0.500  1.0
  O  O14  1  0.500  0.000  0.500  1.0
  F  F15  1  0.500  0.500  0.000  1.0
[/CIF]
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The structure described by Nd4Fe4As4O3F crystallizes in the tetragonal I-42m space group. Nd(1) is bonded in a 4-coordinate geometry to four equivalent As(1), one O(1), two equivalent O(2), and one F(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent As(1) atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. In the second Fe site, Fe(2) is bonded to four equivalent As(1) atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. As(1) is bonded in a 8-coordinate geometry to four equivalent Nd(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent F(1)Nd4 tetrahedra and edges with four equivalent O(2)Nd4 tetrahedra. In the second O site, O(2) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent F(1)Nd4 tetrahedra. F(1) is bonded to four equivalent Nd(1) atoms to form FNd4 tetrahedra that share corners with four equivalent O(1)Nd4 tetrahedra and edges with four equivalent O(2)Nd4 tetrahedra. is represented by the CIF card [CIF]
data_Nd4Fe4As4O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.968
_cell_length_b   9.968
_cell_length_c   9.968
_cell_angle_alpha   146.603
_cell_angle_beta   146.603
_cell_angle_gamma   47.952
_symmetry_Int_Tables_number   1
_cell_volume   298.834
_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  0.690  0.690  0.520  1.0
  Nd  Nd1  1  0.170  0.170  0.480  1.0
  Nd  Nd2  1  0.310  0.830  0.000  1.0
  Nd  Nd3  1  0.830  0.310  0.000  1.0
  Fe  Fe4  1  0.250  0.250  0.000  1.0
  Fe  Fe5  1  0.750  0.750  0.000  1.0
  Fe  Fe6  1  0.750  0.250  0.500  1.0
  Fe  Fe7  1  0.250  0.750  0.500  1.0
  As  As8  1  0.410  0.410  0.502  1.0
  As  As9  1  0.907  0.907  0.498  1.0
  As  As10  1  0.590  0.093  0.000  1.0
  As  As11  1  0.093  0.590  0.000  1.0
  O  O12  1  0.000  0.000  0.000  1.0
  O  O13  1  0.000  0.500  0.500  1.0
  O  O14  1  0.500  0.000  0.500  1.0
  F  F15  1  0.500  0.500  0.000  1.0
[/CIF]
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