The crystal structure described by NbOPO4 crystallizes in the tetragonal P4/nmm space group. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedra are not tilted. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.513
_cell_length_b   6.513
_cell_length_c   4.213
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   178.741
_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  0.500  0.000  0.223  1.0
  Nb  Nb1  1  0.000  0.500  0.777  1.0
  P  P2  1  0.000  0.000  0.500  1.0
  P  P3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.000  0.807  0.710  1.0
  O  O5  1  0.000  0.193  0.710  1.0
  O  O6  1  0.000  0.500  0.200  1.0
  O  O7  1  0.500  0.000  0.800  1.0
  O  O8  1  0.693  0.500  0.710  1.0
  O  O9  1  0.307  0.500  0.710  1.0
  O  O10  1  0.193  0.000  0.290  1.0
  O  O11  1  0.500  0.307  0.290  1.0
  O  O12  1  0.500  0.693  0.290  1.0
  O  O13  1  0.807  0.000  0.290  1.0
[/CIF]
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The crystal structure described by NbOPO4 crystallizes in the tetragonal P4/nmm space group. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedra are not tilted. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.513
_cell_length_b   6.513
_cell_length_c   4.213
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   178.741
_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  0.500  0.000  0.223  1.0
  Nb  Nb1  1  0.000  0.500  0.777  1.0
  P  P2  1  0.000  0.000  0.500  1.0
  P  P3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.000  0.807  0.710  1.0
  O  O5  1  0.000  0.193  0.710  1.0
  O  O6  1  0.000  0.500  0.200  1.0
  O  O7  1  0.500  0.000  0.800  1.0
  O  O8  1  0.693  0.500  0.710  1.0
  O  O9  1  0.307  0.500  0.710  1.0
  O  O10  1  0.193  0.000  0.290  1.0
  O  O11  1  0.500  0.307  0.290  1.0
  O  O12  1  0.500  0.693  0.290  1.0
  O  O13  1  0.807  0.000  0.290  1.0
[/CIF]
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