The material described by HNbO3 crystallizes in the triclinic P1 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 19-45°. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 16-37°. In the third Nb site, Nb(3) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 16-45°. In the fourth Nb site, Nb(4) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 23-42°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Nb(3), one Nb(4), and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Nb(3), one Nb(4), and one H(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Nb(1), one Nb(3), and one H(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Nb(2) and one Nb(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Nb(2) and one Nb(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Nb(2) and one Nb(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Nb(2) and one Nb(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(4) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Nb(1), one Nb(4), and one H(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbHO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.802
_cell_length_b   6.745
_cell_length_c   6.779
_cell_angle_alpha   109.807
_cell_angle_beta   108.583
_cell_angle_gamma   109.987
_symmetry_Int_Tables_number   1
_cell_volume   239.476
_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  0.520  0.021  0.032  1.0
  Nb  Nb1  1  0.042  0.023  0.536  1.0
  Nb  Nb2  1  0.014  0.531  0.015  1.0
  Nb  Nb3  1  0.506  0.510  0.485  1.0
  H  H4  1  0.107  0.508  0.407  1.0
  H  H5  1  0.894  0.487  0.602  1.0
  H  H6  1  0.602  0.098  0.702  1.0
  H  H7  1  0.480  0.586  0.879  1.0
  O  O8  1  0.202  0.906  0.704  1.0
  O  O9  1  0.790  0.095  0.285  1.0
  O  O10  1  0.182  0.494  0.306  1.0
  O  O11  1  0.806  0.502  0.691  1.0
  O  O12  1  0.689  0.185  0.877  1.0
  O  O13  1  0.290  0.791  0.078  1.0
  O  O14  1  0.292  0.213  0.501  1.0
  O  O15  1  0.697  0.791  0.501  1.0
  O  O16  1  0.912  0.701  0.196  1.0
  O  O17  1  0.078  0.288  0.797  1.0
  O  O18  1  0.490  0.294  0.204  1.0
  O  O19  1  0.511  0.691  0.809  1.0
[/CIF]
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The material described by HNbO3 crystallizes in the triclinic P1 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 19-45°. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 16-37°. In the third Nb site, Nb(3) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 16-45°. In the fourth Nb site, Nb(4) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 23-42°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Nb(3), one Nb(4), and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Nb(3), one Nb(4), and one H(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Nb(1), one Nb(3), and one H(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Nb(2) and one Nb(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Nb(2) and one Nb(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Nb(2) and one Nb(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Nb(2) and one Nb(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(4) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Nb(1), one Nb(4), and one H(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbHO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.802
_cell_length_b   6.745
_cell_length_c   6.779
_cell_angle_alpha   109.807
_cell_angle_beta   108.583
_cell_angle_gamma   109.987
_symmetry_Int_Tables_number   1
_cell_volume   239.476
_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  0.520  0.021  0.032  1.0
  Nb  Nb1  1  0.042  0.023  0.536  1.0
  Nb  Nb2  1  0.014  0.531  0.015  1.0
  Nb  Nb3  1  0.506  0.510  0.485  1.0
  H  H4  1  0.107  0.508  0.407  1.0
  H  H5  1  0.894  0.487  0.602  1.0
  H  H6  1  0.602  0.098  0.702  1.0
  H  H7  1  0.480  0.586  0.879  1.0
  O  O8  1  0.202  0.906  0.704  1.0
  O  O9  1  0.790  0.095  0.285  1.0
  O  O10  1  0.182  0.494  0.306  1.0
  O  O11  1  0.806  0.502  0.691  1.0
  O  O12  1  0.689  0.185  0.877  1.0
  O  O13  1  0.290  0.791  0.078  1.0
  O  O14  1  0.292  0.213  0.501  1.0
  O  O15  1  0.697  0.791  0.501  1.0
  O  O16  1  0.912  0.701  0.196  1.0
  O  O17  1  0.078  0.288  0.797  1.0
  O  O18  1  0.490  0.294  0.204  1.0
  O  O19  1  0.511  0.691  0.809  1.0
[/CIF]
.