The material described by HfNbO4 crystallizes in the monoclinic C2/c space group. Hf(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Nb(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Hf(1) and two equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing OHf2Nb2 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Hf(1) and one Nb(1) atom. is represented by the CIF file [CIF]
data_HfNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.304
_cell_length_b   6.304
_cell_length_c   5.115
_cell_angle_alpha   67.936
_cell_angle_beta   67.936
_cell_angle_gamma   112.881
_symmetry_Int_Tables_number   1
_cell_volume   137.417
_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
  Hf  Hf0  1  0.618  0.382  0.750  1.0
  Hf  Hf1  1  0.382  0.618  0.250  1.0
  Nb  Nb2  1  0.145  0.855  0.750  1.0
  Nb  Nb3  1  0.855  0.145  0.250  1.0
  O  O4  1  0.988  0.548  0.246  1.0
  O  O5  1  0.548  0.988  0.746  1.0
  O  O6  1  0.242  0.314  0.145  1.0
  O  O7  1  0.314  0.242  0.645  1.0
  O  O8  1  0.686  0.758  0.355  1.0
  O  O9  1  0.758  0.686  0.855  1.0
  O  O10  1  0.452  0.012  0.254  1.0
  O  O11  1  0.012  0.452  0.754  1.0
[/CIF]
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The material described by HfNbO4 crystallizes in the monoclinic C2/c space group. Hf(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Nb(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Hf(1) and two equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing OHf2Nb2 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Hf(1) and one Nb(1) atom. is represented by the CIF file [CIF]
data_HfNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.304
_cell_length_b   6.304
_cell_length_c   5.115
_cell_angle_alpha   67.936
_cell_angle_beta   67.936
_cell_angle_gamma   112.881
_symmetry_Int_Tables_number   1
_cell_volume   137.417
_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
  Hf  Hf0  1  0.618  0.382  0.750  1.0
  Hf  Hf1  1  0.382  0.618  0.250  1.0
  Nb  Nb2  1  0.145  0.855  0.750  1.0
  Nb  Nb3  1  0.855  0.145  0.250  1.0
  O  O4  1  0.988  0.548  0.246  1.0
  O  O5  1  0.548  0.988  0.746  1.0
  O  O6  1  0.242  0.314  0.145  1.0
  O  O7  1  0.314  0.242  0.645  1.0
  O  O8  1  0.686  0.758  0.355  1.0
  O  O9  1  0.758  0.686  0.855  1.0
  O  O10  1  0.452  0.012  0.254  1.0
  O  O11  1  0.012  0.452  0.754  1.0
[/CIF]
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