The material described by Bi2NbO5F crystallizes in the orthorhombic Pca2_1 space group. Nb(1) is bonded to one O(1), two equivalent O(4), two equivalent O(5), and one F(1) atom to form distorted corner-sharing NbO5F octahedra. The corner-sharing octahedral tilt angles range from 14-41°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one O(5), four equivalent O(3), and two equivalent F(1) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Nb(1) and two equivalent Bi(2) atoms. In the second O site, O(2) is bonded to four equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O site, O(3) is bonded to four equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(1) and one Bi(1) atom. F(1) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1) and two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_NbBi2O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.467
_cell_length_b   5.475
_cell_length_c   16.981
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   508.276
_cell_formula_units_Z   4
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  0.011  0.511  0.753  1.0
  Nb  Nb1  1  0.511  0.489  0.247  1.0
  Nb  Nb2  1  0.511  0.989  0.753  1.0
  Nb  Nb3  1  0.011  0.011  0.247  1.0
  Bi  Bi4  1  0.992  0.006  0.576  1.0
  Bi  Bi5  1  0.492  0.994  0.424  1.0
  Bi  Bi6  1  0.492  0.494  0.576  1.0
  Bi  Bi7  1  0.992  0.506  0.424  1.0
  Bi  Bi8  1  0.991  0.975  0.924  1.0
  Bi  Bi9  1  0.491  0.025  0.076  1.0
  Bi  Bi10  1  0.491  0.525  0.924  1.0
  Bi  Bi11  1  0.991  0.475  0.076  1.0
  O  O12  1  0.039  0.572  0.863  1.0
  O  O13  1  0.539  0.428  0.137  1.0
  O  O14  1  0.539  0.928  0.863  1.0
  O  O15  1  0.039  0.072  0.137  1.0
  O  O16  1  0.253  0.753  0.002  1.0
  O  O17  1  0.753  0.247  0.998  1.0
  O  O18  1  0.753  0.747  0.002  1.0
  O  O19  1  0.253  0.253  0.998  1.0
  O  O20  1  0.252  0.752  0.503  1.0
  O  O21  1  0.752  0.248  0.497  1.0
  O  O22  1  0.752  0.748  0.503  1.0
  O  O23  1  0.252  0.252  0.497  1.0
  O  O24  1  0.237  0.209  0.753  1.0
  O  O25  1  0.737  0.791  0.247  1.0
  O  O26  1  0.737  0.291  0.753  1.0
  O  O27  1  0.237  0.709  0.247  1.0
  O  O28  1  0.327  0.701  0.721  1.0
  O  O29  1  0.827  0.299  0.279  1.0
  O  O30  1  0.827  0.799  0.721  1.0
  O  O31  1  0.327  0.201  0.279  1.0
  F  F32  1  0.522  0.051  0.623  1.0
  F  F33  1  0.022  0.949  0.377  1.0
  F  F34  1  0.022  0.449  0.623  1.0
  F  F35  1  0.522  0.551  0.377  1.0
[/CIF]
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The material described by Bi2NbO5F crystallizes in the orthorhombic Pca2_1 space group. Nb(1) is bonded to one O(1), two equivalent O(4), two equivalent O(5), and one F(1) atom to form distorted corner-sharing NbO5F octahedra. The corner-sharing octahedral tilt angles range from 14-41°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one O(5), four equivalent O(3), and two equivalent F(1) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Nb(1) and two equivalent Bi(2) atoms. In the second O site, O(2) is bonded to four equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O site, O(3) is bonded to four equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(1) and one Bi(1) atom. F(1) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1) and two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_NbBi2O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.467
_cell_length_b   5.475
_cell_length_c   16.981
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   508.276
_cell_formula_units_Z   4
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  0.011  0.511  0.753  1.0
  Nb  Nb1  1  0.511  0.489  0.247  1.0
  Nb  Nb2  1  0.511  0.989  0.753  1.0
  Nb  Nb3  1  0.011  0.011  0.247  1.0
  Bi  Bi4  1  0.992  0.006  0.576  1.0
  Bi  Bi5  1  0.492  0.994  0.424  1.0
  Bi  Bi6  1  0.492  0.494  0.576  1.0
  Bi  Bi7  1  0.992  0.506  0.424  1.0
  Bi  Bi8  1  0.991  0.975  0.924  1.0
  Bi  Bi9  1  0.491  0.025  0.076  1.0
  Bi  Bi10  1  0.491  0.525  0.924  1.0
  Bi  Bi11  1  0.991  0.475  0.076  1.0
  O  O12  1  0.039  0.572  0.863  1.0
  O  O13  1  0.539  0.428  0.137  1.0
  O  O14  1  0.539  0.928  0.863  1.0
  O  O15  1  0.039  0.072  0.137  1.0
  O  O16  1  0.253  0.753  0.002  1.0
  O  O17  1  0.753  0.247  0.998  1.0
  O  O18  1  0.753  0.747  0.002  1.0
  O  O19  1  0.253  0.253  0.998  1.0
  O  O20  1  0.252  0.752  0.503  1.0
  O  O21  1  0.752  0.248  0.497  1.0
  O  O22  1  0.752  0.748  0.503  1.0
  O  O23  1  0.252  0.252  0.497  1.0
  O  O24  1  0.237  0.209  0.753  1.0
  O  O25  1  0.737  0.791  0.247  1.0
  O  O26  1  0.737  0.291  0.753  1.0
  O  O27  1  0.237  0.709  0.247  1.0
  O  O28  1  0.327  0.701  0.721  1.0
  O  O29  1  0.827  0.299  0.279  1.0
  O  O30  1  0.827  0.799  0.721  1.0
  O  O31  1  0.327  0.201  0.279  1.0
  F  F32  1  0.522  0.051  0.623  1.0
  F  F33  1  0.022  0.949  0.377  1.0
  F  F34  1  0.022  0.449  0.623  1.0
  F  F35  1  0.522  0.551  0.377  1.0
[/CIF]
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