The material structure described by NpFe(OF2)3 crystallizes in the monoclinic C2/c space group. Np(1) is bonded to one O(1), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 33-37°. Fe(1) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Np(1)OF6 pentagonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Np(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Fe(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Np(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Np(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Np(1) atom. is represented by the CIF file [CIF]
data_NpFe(OF2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.676
_cell_length_b   6.676
_cell_length_c   8.970
_cell_angle_alpha   79.834
_cell_angle_beta   79.834
_cell_angle_gamma   63.251
_symmetry_Int_Tables_number   1
_cell_volume   349.260
_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
  Np  Np0  1  0.888  0.112  0.750  1.0
  Np  Np1  1  0.112  0.888  0.250  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.370  0.630  0.250  1.0
  O  O5  1  0.279  0.365  0.996  1.0
  O  O6  1  0.635  0.721  0.504  1.0
  O  O7  1  0.630  0.370  0.750  1.0
  O  O8  1  0.721  0.635  0.004  1.0
  O  O9  1  0.365  0.279  0.496  1.0
  F  F10  1  0.985  0.680  0.172  1.0
  F  F11  1  0.320  0.015  0.328  1.0
  F  F12  1  0.032  0.759  0.820  1.0
  F  F13  1  0.241  0.968  0.680  1.0
  F  F14  1  0.015  0.320  0.828  1.0
  F  F15  1  0.680  0.985  0.672  1.0
  F  F16  1  0.220  0.921  0.023  1.0
  F  F17  1  0.079  0.780  0.477  1.0
  F  F18  1  0.968  0.241  0.180  1.0
  F  F19  1  0.759  0.032  0.320  1.0
  F  F20  1  0.780  0.079  0.977  1.0
  F  F21  1  0.921  0.220  0.523  1.0
[/CIF]
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The material structure described by NpFe(OF2)3 crystallizes in the monoclinic C2/c space group. Np(1) is bonded to one O(1), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 33-37°. Fe(1) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Np(1)OF6 pentagonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Np(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Fe(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Np(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Np(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Np(1) atom. is represented by the CIF file [CIF]
data_NpFe(OF2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.676
_cell_length_b   6.676
_cell_length_c   8.970
_cell_angle_alpha   79.834
_cell_angle_beta   79.834
_cell_angle_gamma   63.251
_symmetry_Int_Tables_number   1
_cell_volume   349.260
_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
  Np  Np0  1  0.888  0.112  0.750  1.0
  Np  Np1  1  0.112  0.888  0.250  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.370  0.630  0.250  1.0
  O  O5  1  0.279  0.365  0.996  1.0
  O  O6  1  0.635  0.721  0.504  1.0
  O  O7  1  0.630  0.370  0.750  1.0
  O  O8  1  0.721  0.635  0.004  1.0
  O  O9  1  0.365  0.279  0.496  1.0
  F  F10  1  0.985  0.680  0.172  1.0
  F  F11  1  0.320  0.015  0.328  1.0
  F  F12  1  0.032  0.759  0.820  1.0
  F  F13  1  0.241  0.968  0.680  1.0
  F  F14  1  0.015  0.320  0.828  1.0
  F  F15  1  0.680  0.985  0.672  1.0
  F  F16  1  0.220  0.921  0.023  1.0
  F  F17  1  0.079  0.780  0.477  1.0
  F  F18  1  0.968  0.241  0.180  1.0
  F  F19  1  0.759  0.032  0.320  1.0
  F  F20  1  0.780  0.079  0.977  1.0
  F  F21  1  0.921  0.220  0.523  1.0
[/CIF]
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