The compound described by FeNiPO5 crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. P(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded to two equivalent Fe(1) and two equivalent Ni(1) atoms to form distorted corner-sharing OFe2Ni2 trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. is represented by the CIF card [CIF]
data_FeNiPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.433
_cell_length_b   7.401
_cell_length_c   7.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.669
_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
  Fe  Fe0  1  0.250  0.650  0.207  1.0
  Fe  Fe1  1  0.750  0.850  0.707  1.0
  Fe  Fe2  1  0.750  0.350  0.793  1.0
  Fe  Fe3  1  0.250  0.150  0.293  1.0
  Ni  Ni4  1  0.500  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.000  0.500  0.500  1.0
  P  P8  1  0.750  0.630  0.142  1.0
  P  P9  1  0.750  0.130  0.358  1.0
  P  P10  1  0.250  0.870  0.642  1.0
  P  P11  1  0.250  0.370  0.858  1.0
  O  O12  1  0.556  0.631  0.265  1.0
  O  O13  1  0.250  0.399  0.360  1.0
  O  O14  1  0.750  0.101  0.860  1.0
  O  O15  1  0.750  0.804  0.026  1.0
  O  O16  1  0.750  0.304  0.474  1.0
  O  O17  1  0.250  0.899  0.140  1.0
  O  O18  1  0.750  0.601  0.640  1.0
  O  O19  1  0.056  0.369  0.735  1.0
  O  O20  1  0.056  0.869  0.765  1.0
  O  O21  1  0.750  0.461  0.025  1.0
  O  O22  1  0.556  0.131  0.235  1.0
  O  O23  1  0.250  0.039  0.525  1.0
  O  O24  1  0.250  0.539  0.975  1.0
  O  O25  1  0.944  0.631  0.265  1.0
  O  O26  1  0.444  0.369  0.735  1.0
  O  O27  1  0.944  0.131  0.235  1.0
  O  O28  1  0.444  0.869  0.765  1.0
  O  O29  1  0.250  0.196  0.974  1.0
  O  O30  1  0.250  0.696  0.526  1.0
  O  O31  1  0.750  0.961  0.475  1.0
[/CIF]
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The compound described by FeNiPO5 crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. P(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded to two equivalent Fe(1) and two equivalent Ni(1) atoms to form distorted corner-sharing OFe2Ni2 trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. is represented by the CIF card [CIF]
data_FeNiPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.433
_cell_length_b   7.401
_cell_length_c   7.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.669
_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
  Fe  Fe0  1  0.250  0.650  0.207  1.0
  Fe  Fe1  1  0.750  0.850  0.707  1.0
  Fe  Fe2  1  0.750  0.350  0.793  1.0
  Fe  Fe3  1  0.250  0.150  0.293  1.0
  Ni  Ni4  1  0.500  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.000  0.500  0.500  1.0
  P  P8  1  0.750  0.630  0.142  1.0
  P  P9  1  0.750  0.130  0.358  1.0
  P  P10  1  0.250  0.870  0.642  1.0
  P  P11  1  0.250  0.370  0.858  1.0
  O  O12  1  0.556  0.631  0.265  1.0
  O  O13  1  0.250  0.399  0.360  1.0
  O  O14  1  0.750  0.101  0.860  1.0
  O  O15  1  0.750  0.804  0.026  1.0
  O  O16  1  0.750  0.304  0.474  1.0
  O  O17  1  0.250  0.899  0.140  1.0
  O  O18  1  0.750  0.601  0.640  1.0
  O  O19  1  0.056  0.369  0.735  1.0
  O  O20  1  0.056  0.869  0.765  1.0
  O  O21  1  0.750  0.461  0.025  1.0
  O  O22  1  0.556  0.131  0.235  1.0
  O  O23  1  0.250  0.039  0.525  1.0
  O  O24  1  0.250  0.539  0.975  1.0
  O  O25  1  0.944  0.631  0.265  1.0
  O  O26  1  0.444  0.369  0.735  1.0
  O  O27  1  0.944  0.131  0.235  1.0
  O  O28  1  0.444  0.869  0.765  1.0
  O  O29  1  0.250  0.196  0.974  1.0
  O  O30  1  0.250  0.696  0.526  1.0
  O  O31  1  0.750  0.961  0.475  1.0
[/CIF]
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