The structure described by NbAsO4 crystallizes in the orthorhombic Pna2_1 space group. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 24-48°. As(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Nb(1) and two equivalent As(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(1) and one As(1) atom. is represented by the CIF card [CIF]
data_NbAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.063
_cell_length_b   5.578
_cell_length_c   12.056
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   340.486
_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  0.984  0.112  0.996  1.0
  Nb  Nb1  1  0.484  0.388  0.496  1.0
  Nb  Nb2  1  0.516  0.612  0.996  1.0
  Nb  Nb3  1  0.016  0.888  0.496  1.0
  As  As4  1  0.598  0.060  0.745  1.0
  As  As5  1  0.098  0.440  0.245  1.0
  As  As6  1  0.902  0.560  0.745  1.0
  As  As7  1  0.402  0.940  0.245  1.0
  O  O8  1  0.287  0.080  0.557  1.0
  O  O9  1  0.772  0.127  0.463  1.0
  O  O10  1  0.167  0.150  0.166  1.0
  O  O11  1  0.839  0.160  0.845  1.0
  O  O12  1  0.339  0.340  0.345  1.0
  O  O13  1  0.667  0.350  0.666  1.0
  O  O14  1  0.272  0.373  0.963  1.0
  O  O15  1  0.787  0.420  0.057  1.0
  O  O16  1  0.213  0.580  0.557  1.0
  O  O17  1  0.728  0.627  0.463  1.0
  O  O18  1  0.333  0.650  0.166  1.0
  O  O19  1  0.661  0.660  0.845  1.0
  O  O20  1  0.161  0.840  0.345  1.0
  O  O21  1  0.833  0.850  0.666  1.0
  O  O22  1  0.228  0.873  0.963  1.0
  O  O23  1  0.713  0.920  0.057  1.0
[/CIF]
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The structure described by NbAsO4 crystallizes in the orthorhombic Pna2_1 space group. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 24-48°. As(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Nb(1) and two equivalent As(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(1) and one As(1) atom. is represented by the CIF card [CIF]
data_NbAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.063
_cell_length_b   5.578
_cell_length_c   12.056
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   340.486
_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  0.984  0.112  0.996  1.0
  Nb  Nb1  1  0.484  0.388  0.496  1.0
  Nb  Nb2  1  0.516  0.612  0.996  1.0
  Nb  Nb3  1  0.016  0.888  0.496  1.0
  As  As4  1  0.598  0.060  0.745  1.0
  As  As5  1  0.098  0.440  0.245  1.0
  As  As6  1  0.902  0.560  0.745  1.0
  As  As7  1  0.402  0.940  0.245  1.0
  O  O8  1  0.287  0.080  0.557  1.0
  O  O9  1  0.772  0.127  0.463  1.0
  O  O10  1  0.167  0.150  0.166  1.0
  O  O11  1  0.839  0.160  0.845  1.0
  O  O12  1  0.339  0.340  0.345  1.0
  O  O13  1  0.667  0.350  0.666  1.0
  O  O14  1  0.272  0.373  0.963  1.0
  O  O15  1  0.787  0.420  0.057  1.0
  O  O16  1  0.213  0.580  0.557  1.0
  O  O17  1  0.728  0.627  0.463  1.0
  O  O18  1  0.333  0.650  0.166  1.0
  O  O19  1  0.661  0.660  0.845  1.0
  O  O20  1  0.161  0.840  0.345  1.0
  O  O21  1  0.833  0.850  0.666  1.0
  O  O22  1  0.228  0.873  0.963  1.0
  O  O23  1  0.713  0.920  0.057  1.0
[/CIF]
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