The crystal structure described by Ni2PO5 crystallizes in the tetragonal I4_1/amd space group. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with eight equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to four equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.369
_cell_length_b   7.121
_cell_length_c   5.369
_cell_angle_alpha   67.827
_cell_angle_beta   90.022
_cell_angle_gamma   112.177
_symmetry_Int_Tables_number   1
_cell_volume   173.603
_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
  Ni  Ni0  1  0.500  0.500  0.000  1.0
  Ni  Ni1  1  0.500  0.000  0.500  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  P  P4  1  0.125  0.750  0.125  1.0
  P  P5  1  0.875  0.250  0.875  1.0
  O  O6  1  0.806  0.112  0.187  1.0
  O  O7  1  0.299  0.612  0.194  1.0
  O  O8  1  0.375  0.250  0.375  1.0
  O  O9  1  0.813  0.612  0.194  1.0
  O  O10  1  0.194  0.888  0.299  1.0
  O  O11  1  0.806  0.112  0.701  1.0
  O  O12  1  0.701  0.388  0.806  1.0
  O  O13  1  0.187  0.388  0.806  1.0
  O  O14  1  0.625  0.750  0.625  1.0
  O  O15  1  0.194  0.888  0.813  1.0
[/CIF]
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The crystal structure described by Ni2PO5 crystallizes in the tetragonal I4_1/amd space group. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with eight equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to four equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.369
_cell_length_b   7.121
_cell_length_c   5.369
_cell_angle_alpha   67.827
_cell_angle_beta   90.022
_cell_angle_gamma   112.177
_symmetry_Int_Tables_number   1
_cell_volume   173.603
_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
  Ni  Ni0  1  0.500  0.500  0.000  1.0
  Ni  Ni1  1  0.500  0.000  0.500  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  P  P4  1  0.125  0.750  0.125  1.0
  P  P5  1  0.875  0.250  0.875  1.0
  O  O6  1  0.806  0.112  0.187  1.0
  O  O7  1  0.299  0.612  0.194  1.0
  O  O8  1  0.375  0.250  0.375  1.0
  O  O9  1  0.813  0.612  0.194  1.0
  O  O10  1  0.194  0.888  0.299  1.0
  O  O11  1  0.806  0.112  0.701  1.0
  O  O12  1  0.701  0.388  0.806  1.0
  O  O13  1  0.187  0.388  0.806  1.0
  O  O14  1  0.625  0.750  0.625  1.0
  O  O15  1  0.194  0.888  0.813  1.0
[/CIF]
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