The compound described by NbBO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. Nb(1) is bonded to eight equivalent O(1) atoms to form distorted NbO8 hexagonal bipyramids that share corners with four equivalent B(1)O4 tetrahedra, edges with four equivalent Nb(1)O8 hexagonal bipyramids, and edges with two equivalent B(1)O4 tetrahedra. B(1) is bonded to four equivalent O(1) atoms to form BO4 tetrahedra that share corners with four equivalent Nb(1)O8 hexagonal bipyramids and edges with two equivalent Nb(1)O8 hexagonal bipyramids. O(1) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one B(1) atom. is represented by the CIF file [CIF]
data_NbBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.225
_cell_length_b   5.225
_cell_length_c   5.225
_cell_angle_alpha   106.159
_cell_angle_beta   106.159
_cell_angle_gamma   116.321
_symmetry_Int_Tables_number   1
_cell_volume   108.631
_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
  Nb  Nb0  1  0.125  0.875  0.250  1.0
  Nb  Nb1  1  0.875  0.125  0.750  1.0
  B  B2  1  0.625  0.375  0.250  1.0
  B  B3  1  0.375  0.625  0.750  1.0
  O  O4  1  0.799  0.372  0.073  1.0
  O  O5  1  0.727  0.799  0.927  1.0
  O  O6  1  0.273  0.201  0.073  1.0
  O  O7  1  0.201  0.628  0.927  1.0
  O  O8  1  0.201  0.273  0.573  1.0
  O  O9  1  0.628  0.201  0.427  1.0
  O  O10  1  0.799  0.727  0.427  1.0
  O  O11  1  0.372  0.799  0.573  1.0
[/CIF]
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The compound described by NbBO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. Nb(1) is bonded to eight equivalent O(1) atoms to form distorted NbO8 hexagonal bipyramids that share corners with four equivalent B(1)O4 tetrahedra, edges with four equivalent Nb(1)O8 hexagonal bipyramids, and edges with two equivalent B(1)O4 tetrahedra. B(1) is bonded to four equivalent O(1) atoms to form BO4 tetrahedra that share corners with four equivalent Nb(1)O8 hexagonal bipyramids and edges with two equivalent Nb(1)O8 hexagonal bipyramids. O(1) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one B(1) atom. is represented by the CIF file [CIF]
data_NbBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.225
_cell_length_b   5.225
_cell_length_c   5.225
_cell_angle_alpha   106.159
_cell_angle_beta   106.159
_cell_angle_gamma   116.321
_symmetry_Int_Tables_number   1
_cell_volume   108.631
_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
  Nb  Nb0  1  0.125  0.875  0.250  1.0
  Nb  Nb1  1  0.875  0.125  0.750  1.0
  B  B2  1  0.625  0.375  0.250  1.0
  B  B3  1  0.375  0.625  0.750  1.0
  O  O4  1  0.799  0.372  0.073  1.0
  O  O5  1  0.727  0.799  0.927  1.0
  O  O6  1  0.273  0.201  0.073  1.0
  O  O7  1  0.201  0.628  0.927  1.0
  O  O8  1  0.201  0.273  0.573  1.0
  O  O9  1  0.628  0.201  0.427  1.0
  O  O10  1  0.799  0.727  0.427  1.0
  O  O11  1  0.372  0.799  0.573  1.0
[/CIF]
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