The material described by Ni2PO5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and faces with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second Ni site, Ni(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)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 range from 50-60°. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(1) atom. In the second O site, O(2) is bonded to two equivalent Ni(1) and two equivalent Ni(2) atoms to form distorted corner-sharing ONi4 trigonal pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ni(2), two equivalent Ni(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.182
_cell_length_b   6.360
_cell_length_c   7.489
_cell_angle_alpha   90.000
_cell_angle_beta   90.006
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   342.061
_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  0.000  1.000  0.000  1.0
  Ni  Ni1  1  0.000  0.500  0.000  1.0
  Ni  Ni2  1  0.145  0.250  0.724  1.0
  Ni  Ni3  1  0.356  0.750  0.224  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  Ni  Ni6  1  0.645  0.250  0.776  1.0
  Ni  Ni7  1  0.855  0.750  0.276  1.0
  P  P8  1  0.119  0.750  0.638  1.0
  P  P9  1  0.381  0.250  0.138  1.0
  P  P10  1  0.619  0.750  0.862  1.0
  P  P11  1  0.881  0.250  0.362  1.0
  O  O12  1  0.055  0.250  0.475  1.0
  O  O13  1  0.099  0.750  0.139  1.0
  O  O14  1  0.132  0.943  0.767  1.0
  O  O15  1  0.132  0.557  0.767  1.0
  O  O16  1  0.199  0.250  0.021  1.0
  O  O17  1  0.301  0.750  0.521  1.0
  O  O18  1  0.368  0.057  0.267  1.0
  O  O19  1  0.368  0.443  0.267  1.0
  O  O20  1  0.401  0.250  0.639  1.0
  O  O21  1  0.445  0.750  0.975  1.0
  O  O22  1  0.555  0.250  0.025  1.0
  O  O23  1  0.599  0.750  0.361  1.0
  O  O24  1  0.632  0.557  0.733  1.0
  O  O25  1  0.632  0.943  0.733  1.0
  O  O26  1  0.699  0.250  0.479  1.0
  O  O27  1  0.801  0.750  0.979  1.0
  O  O28  1  0.868  0.057  0.233  1.0
  O  O29  1  0.868  0.443  0.233  1.0
  O  O30  1  0.901  0.250  0.861  1.0
  O  O31  1  0.945  0.750  0.525  1.0
[/CIF]
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The material described by Ni2PO5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and faces with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second Ni site, Ni(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)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 range from 50-60°. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(1) atom. In the second O site, O(2) is bonded to two equivalent Ni(1) and two equivalent Ni(2) atoms to form distorted corner-sharing ONi4 trigonal pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ni(2), two equivalent Ni(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.182
_cell_length_b   6.360
_cell_length_c   7.489
_cell_angle_alpha   90.000
_cell_angle_beta   90.006
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   342.061
_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  0.000  1.000  0.000  1.0
  Ni  Ni1  1  0.000  0.500  0.000  1.0
  Ni  Ni2  1  0.145  0.250  0.724  1.0
  Ni  Ni3  1  0.356  0.750  0.224  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  Ni  Ni6  1  0.645  0.250  0.776  1.0
  Ni  Ni7  1  0.855  0.750  0.276  1.0
  P  P8  1  0.119  0.750  0.638  1.0
  P  P9  1  0.381  0.250  0.138  1.0
  P  P10  1  0.619  0.750  0.862  1.0
  P  P11  1  0.881  0.250  0.362  1.0
  O  O12  1  0.055  0.250  0.475  1.0
  O  O13  1  0.099  0.750  0.139  1.0
  O  O14  1  0.132  0.943  0.767  1.0
  O  O15  1  0.132  0.557  0.767  1.0
  O  O16  1  0.199  0.250  0.021  1.0
  O  O17  1  0.301  0.750  0.521  1.0
  O  O18  1  0.368  0.057  0.267  1.0
  O  O19  1  0.368  0.443  0.267  1.0
  O  O20  1  0.401  0.250  0.639  1.0
  O  O21  1  0.445  0.750  0.975  1.0
  O  O22  1  0.555  0.250  0.025  1.0
  O  O23  1  0.599  0.750  0.361  1.0
  O  O24  1  0.632  0.557  0.733  1.0
  O  O25  1  0.632  0.943  0.733  1.0
  O  O26  1  0.699  0.250  0.479  1.0
  O  O27  1  0.801  0.750  0.979  1.0
  O  O28  1  0.868  0.057  0.233  1.0
  O  O29  1  0.868  0.443  0.233  1.0
  O  O30  1  0.901  0.250  0.861  1.0
  O  O31  1  0.945  0.750  0.525  1.0
[/CIF]
.