The crystal structure described by NiAsO4 crystallizes in the orthorhombic Pnma space group. Ni(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form NiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra, corners with four equivalent As(1)O4 tetrahedra, and  an edgeedge with one As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. As(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AsO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one As(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(1) and one As(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1) and one As(1) atom. is represented by the CIF card [CIF]
data_NiAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.942
_cell_length_b   5.813
_cell_length_c   10.225
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.750
_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
  Ni  Ni0  1  0.460  0.750  0.231  1.0
  Ni  Ni1  1  0.960  0.250  0.269  1.0
  Ni  Ni2  1  0.040  0.750  0.731  1.0
  Ni  Ni3  1  0.540  0.250  0.769  1.0
  As  As4  1  0.421  0.250  0.093  1.0
  As  As5  1  0.921  0.750  0.407  1.0
  As  As6  1  0.079  0.250  0.593  1.0
  As  As7  1  0.579  0.750  0.907  1.0
  O  O8  1  0.666  0.750  0.070  1.0
  O  O9  1  0.766  0.250  0.105  1.0
  O  O10  1  0.250  0.029  0.174  1.0
  O  O11  1  0.250  0.471  0.174  1.0
  O  O12  1  0.750  0.529  0.326  1.0
  O  O13  1  0.750  0.971  0.326  1.0
  O  O14  1  0.266  0.750  0.395  1.0
  O  O15  1  0.166  0.250  0.430  1.0
  O  O16  1  0.834  0.750  0.570  1.0
  O  O17  1  0.734  0.250  0.605  1.0
  O  O18  1  0.250  0.029  0.674  1.0
  O  O19  1  0.250  0.471  0.674  1.0
  O  O20  1  0.750  0.529  0.826  1.0
  O  O21  1  0.750  0.971  0.826  1.0
  O  O22  1  0.234  0.750  0.895  1.0
  O  O23  1  0.334  0.250  0.930  1.0
[/CIF]
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The crystal structure described by NiAsO4 crystallizes in the orthorhombic Pnma space group. Ni(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form NiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra, corners with four equivalent As(1)O4 tetrahedra, and  an edgeedge with one As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. As(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AsO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one As(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(1) and one As(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1) and one As(1) atom. is represented by the CIF card [CIF]
data_NiAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.942
_cell_length_b   5.813
_cell_length_c   10.225
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.750
_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
  Ni  Ni0  1  0.460  0.750  0.231  1.0
  Ni  Ni1  1  0.960  0.250  0.269  1.0
  Ni  Ni2  1  0.040  0.750  0.731  1.0
  Ni  Ni3  1  0.540  0.250  0.769  1.0
  As  As4  1  0.421  0.250  0.093  1.0
  As  As5  1  0.921  0.750  0.407  1.0
  As  As6  1  0.079  0.250  0.593  1.0
  As  As7  1  0.579  0.750  0.907  1.0
  O  O8  1  0.666  0.750  0.070  1.0
  O  O9  1  0.766  0.250  0.105  1.0
  O  O10  1  0.250  0.029  0.174  1.0
  O  O11  1  0.250  0.471  0.174  1.0
  O  O12  1  0.750  0.529  0.326  1.0
  O  O13  1  0.750  0.971  0.326  1.0
  O  O14  1  0.266  0.750  0.395  1.0
  O  O15  1  0.166  0.250  0.430  1.0
  O  O16  1  0.834  0.750  0.570  1.0
  O  O17  1  0.734  0.250  0.605  1.0
  O  O18  1  0.250  0.029  0.674  1.0
  O  O19  1  0.250  0.471  0.674  1.0
  O  O20  1  0.750  0.529  0.826  1.0
  O  O21  1  0.750  0.971  0.826  1.0
  O  O22  1  0.234  0.750  0.895  1.0
  O  O23  1  0.334  0.250  0.930  1.0
[/CIF]
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