The material described by BiNbO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 25-42°. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 25-42°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one O(6), one O(7), one O(8), two equivalent O(1), and two equivalent O(4) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Nb(2), one Bi(2), and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Bi(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Bi(2) atom. In the fourth O site, O(4) is bonded to one Nb(2), one Bi(2), and two equivalent Bi(1) atoms to form distorted edge-sharing ONbBi3 tetrahedra. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nb(1), one Bi(1), and one Bi(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Nb(1), one Bi(1), and one Bi(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbBiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.543
_cell_length_b   7.688
_cell_length_c   7.937
_cell_angle_alpha   101.428
_cell_angle_beta   90.150
_cell_angle_gamma   92.762
_symmetry_Int_Tables_number   1
_cell_volume   331.155
_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  0.753  0.675  0.822  1.0
  Nb  Nb1  1  0.247  0.325  0.178  1.0
  Nb  Nb2  1  0.221  0.346  0.678  1.0
  Nb  Nb3  1  0.779  0.654  0.322  1.0
  Bi  Bi4  1  0.235  0.879  0.624  1.0
  Bi  Bi5  1  0.713  0.168  0.875  1.0
  Bi  Bi6  1  0.287  0.832  0.125  1.0
  Bi  Bi7  1  0.765  0.121  0.376  1.0
  O  O8  1  0.008  0.896  0.323  1.0
  O  O9  1  0.085  0.556  0.220  1.0
  O  O10  1  0.313  0.329  0.947  1.0
  O  O11  1  0.538  0.843  0.359  1.0
  O  O12  1  0.462  0.157  0.641  1.0
  O  O13  1  0.992  0.104  0.677  1.0
  O  O14  1  0.567  0.449  0.290  1.0
  O  O15  1  0.555  0.894  0.822  1.0
  O  O16  1  0.433  0.551  0.710  1.0
  O  O17  1  0.040  0.829  0.865  1.0
  O  O18  1  0.915  0.444  0.780  1.0
  O  O19  1  0.143  0.322  0.444  1.0
  O  O20  1  0.445  0.106  0.178  1.0
  O  O21  1  0.960  0.171  0.135  1.0
  O  O22  1  0.857  0.678  0.556  1.0
  O  O23  1  0.687  0.671  0.053  1.0
[/CIF]
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The material described by BiNbO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 25-42°. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 25-42°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one O(6), one O(7), one O(8), two equivalent O(1), and two equivalent O(4) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Nb(2), one Bi(2), and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Bi(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Bi(2) atom. In the fourth O site, O(4) is bonded to one Nb(2), one Bi(2), and two equivalent Bi(1) atoms to form distorted edge-sharing ONbBi3 tetrahedra. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nb(1), one Bi(1), and one Bi(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Nb(1), one Bi(1), and one Bi(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbBiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.543
_cell_length_b   7.688
_cell_length_c   7.937
_cell_angle_alpha   101.428
_cell_angle_beta   90.150
_cell_angle_gamma   92.762
_symmetry_Int_Tables_number   1
_cell_volume   331.155
_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  0.753  0.675  0.822  1.0
  Nb  Nb1  1  0.247  0.325  0.178  1.0
  Nb  Nb2  1  0.221  0.346  0.678  1.0
  Nb  Nb3  1  0.779  0.654  0.322  1.0
  Bi  Bi4  1  0.235  0.879  0.624  1.0
  Bi  Bi5  1  0.713  0.168  0.875  1.0
  Bi  Bi6  1  0.287  0.832  0.125  1.0
  Bi  Bi7  1  0.765  0.121  0.376  1.0
  O  O8  1  0.008  0.896  0.323  1.0
  O  O9  1  0.085  0.556  0.220  1.0
  O  O10  1  0.313  0.329  0.947  1.0
  O  O11  1  0.538  0.843  0.359  1.0
  O  O12  1  0.462  0.157  0.641  1.0
  O  O13  1  0.992  0.104  0.677  1.0
  O  O14  1  0.567  0.449  0.290  1.0
  O  O15  1  0.555  0.894  0.822  1.0
  O  O16  1  0.433  0.551  0.710  1.0
  O  O17  1  0.040  0.829  0.865  1.0
  O  O18  1  0.915  0.444  0.780  1.0
  O  O19  1  0.143  0.322  0.444  1.0
  O  O20  1  0.445  0.106  0.178  1.0
  O  O21  1  0.960  0.171  0.135  1.0
  O  O22  1  0.857  0.678  0.556  1.0
  O  O23  1  0.687  0.671  0.053  1.0
[/CIF]
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