The compound described by NbCuO3F crystallizes in the triclinic P-1 space group. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), three equivalent O(1), and one F(1) atom. Cu(1) is bonded in a rectangular see-saw-like geometry to one O(3), two equivalent O(2), and one F(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Nb(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Cu(1) atom. F(1) is bonded in a distorted bent 120 degrees geometry to one Nb(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_NbCuO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.840
_cell_length_b   6.657
_cell_length_c   6.797
_cell_angle_alpha   112.737
_cell_angle_beta   99.612
_cell_angle_gamma   86.602
_symmetry_Int_Tables_number   1
_cell_volume   158.014
_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
  Nb  Nb0  1  0.268  0.217  0.163  1.0
  Nb  Nb1  1  0.732  0.783  0.837  1.0
  Cu  Cu2  1  0.289  0.804  0.353  1.0
  Cu  Cu3  1  0.711  0.196  0.647  1.0
  O  O4  1  0.753  0.145  0.083  1.0
  O  O5  1  0.247  0.855  0.917  1.0
  O  O6  1  0.668  0.891  0.606  1.0
  O  O7  1  0.713  0.492  0.692  1.0
  O  O8  1  0.332  0.109  0.394  1.0
  O  O9  1  0.287  0.508  0.308  1.0
  F  F10  1  0.840  0.755  0.147  1.0
  F  F11  1  0.160  0.245  0.853  1.0
[/CIF]
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The compound described by NbCuO3F crystallizes in the triclinic P-1 space group. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), three equivalent O(1), and one F(1) atom. Cu(1) is bonded in a rectangular see-saw-like geometry to one O(3), two equivalent O(2), and one F(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Nb(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Cu(1) atom. F(1) is bonded in a distorted bent 120 degrees geometry to one Nb(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_NbCuO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.840
_cell_length_b   6.657
_cell_length_c   6.797
_cell_angle_alpha   112.737
_cell_angle_beta   99.612
_cell_angle_gamma   86.602
_symmetry_Int_Tables_number   1
_cell_volume   158.014
_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
  Nb  Nb0  1  0.268  0.217  0.163  1.0
  Nb  Nb1  1  0.732  0.783  0.837  1.0
  Cu  Cu2  1  0.289  0.804  0.353  1.0
  Cu  Cu3  1  0.711  0.196  0.647  1.0
  O  O4  1  0.753  0.145  0.083  1.0
  O  O5  1  0.247  0.855  0.917  1.0
  O  O6  1  0.668  0.891  0.606  1.0
  O  O7  1  0.713  0.492  0.692  1.0
  O  O8  1  0.332  0.109  0.394  1.0
  O  O9  1  0.287  0.508  0.308  1.0
  F  F10  1  0.840  0.755  0.147  1.0
  F  F11  1  0.160  0.245  0.853  1.0
[/CIF]
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