The structure described by HTaO3 crystallizes in the tetragonal I4_1/amd space group. Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 33-46°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ta(1) and one H(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ta(1) atoms. is represented by the CIF file [CIF]
data_TaHO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.501
_cell_length_b   7.501
_cell_length_c   7.501
_cell_angle_alpha   117.745
_cell_angle_beta   117.745
_cell_angle_gamma   93.953
_symmetry_Int_Tables_number   1
_cell_volume   307.812
_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
  Ta  Ta0  1  0.875  0.125  0.250  1.0
  Ta  Ta1  1  0.375  0.125  0.250  1.0
  Ta  Ta2  1  0.875  0.625  0.750  1.0
  Ta  Ta3  1  0.875  0.125  0.750  1.0
  H  H4  1  0.699  0.699  0.000  1.0
  H  H5  1  0.301  0.301  0.000  1.0
  H  H6  1  0.449  0.949  0.500  1.0
  H  H7  1  0.051  0.551  0.500  1.0
  O  O8  1  0.794  0.794  0.000  1.0
  O  O9  1  0.825  0.175  0.000  1.0
  O  O10  1  0.825  0.825  0.649  1.0
  O  O11  1  0.175  0.175  0.351  1.0
  O  O12  1  0.544  0.044  0.500  1.0
  O  O13  1  0.575  0.425  0.500  1.0
  O  O14  1  0.175  0.825  0.000  1.0
  O  O15  1  0.206  0.206  0.000  1.0
  O  O16  1  0.575  0.075  0.149  1.0
  O  O17  1  0.925  0.425  0.851  1.0
  O  O18  1  0.925  0.075  0.500  1.0
  O  O19  1  0.956  0.456  0.500  1.0
[/CIF]
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The structure described by HTaO3 crystallizes in the tetragonal I4_1/amd space group. Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 33-46°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ta(1) and one H(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ta(1) atoms. is represented by the CIF file [CIF]
data_TaHO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.501
_cell_length_b   7.501
_cell_length_c   7.501
_cell_angle_alpha   117.745
_cell_angle_beta   117.745
_cell_angle_gamma   93.953
_symmetry_Int_Tables_number   1
_cell_volume   307.812
_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
  Ta  Ta0  1  0.875  0.125  0.250  1.0
  Ta  Ta1  1  0.375  0.125  0.250  1.0
  Ta  Ta2  1  0.875  0.625  0.750  1.0
  Ta  Ta3  1  0.875  0.125  0.750  1.0
  H  H4  1  0.699  0.699  0.000  1.0
  H  H5  1  0.301  0.301  0.000  1.0
  H  H6  1  0.449  0.949  0.500  1.0
  H  H7  1  0.051  0.551  0.500  1.0
  O  O8  1  0.794  0.794  0.000  1.0
  O  O9  1  0.825  0.175  0.000  1.0
  O  O10  1  0.825  0.825  0.649  1.0
  O  O11  1  0.175  0.175  0.351  1.0
  O  O12  1  0.544  0.044  0.500  1.0
  O  O13  1  0.575  0.425  0.500  1.0
  O  O14  1  0.175  0.825  0.000  1.0
  O  O15  1  0.206  0.206  0.000  1.0
  O  O16  1  0.575  0.075  0.149  1.0
  O  O17  1  0.925  0.425  0.851  1.0
  O  O18  1  0.925  0.075  0.500  1.0
  O  O19  1  0.956  0.456  0.500  1.0
[/CIF]
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