The structure described by NiCr(PO4)O crystallizes in the monoclinic C2/c space group. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two 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 range from 51-56°. 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 two equivalent Cr(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. P(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Cr(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cr(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cr(1), one Ni(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrNiPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.297
_cell_length_b   5.297
_cell_length_c   7.097
_cell_angle_alpha   68.350
_cell_angle_beta   68.350
_cell_angle_gamma   90.137
_symmetry_Int_Tables_number   1
_cell_volume   169.769
_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
  Cr  Cr0  1  0.500  0.500  0.000  1.0
  Cr  Cr1  1  1.000  1.000  0.500  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.000  1.000  1.0
  P  P4  1  0.877  0.623  0.250  1.0
  P  P5  1  0.123  0.377  0.750  1.0
  O  O6  1  0.636  0.864  0.750  1.0
  O  O7  1  0.364  0.136  0.250  1.0
  O  O8  1  0.312  0.321  0.875  1.0
  O  O9  1  0.821  0.812  0.375  1.0
  O  O10  1  0.688  0.679  0.125  1.0
  O  O11  1  0.179  0.188  0.625  1.0
  O  O12  1  0.810  0.315  0.399  1.0
  O  O13  1  0.815  0.310  0.899  1.0
  O  O14  1  0.190  0.685  0.601  1.0
  O  O15  1  0.185  0.690  0.101  1.0
[/CIF]
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The structure described by NiCr(PO4)O crystallizes in the monoclinic C2/c space group. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two 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 range from 51-56°. 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 two equivalent Cr(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. P(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Cr(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cr(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cr(1), one Ni(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrNiPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.297
_cell_length_b   5.297
_cell_length_c   7.097
_cell_angle_alpha   68.350
_cell_angle_beta   68.350
_cell_angle_gamma   90.137
_symmetry_Int_Tables_number   1
_cell_volume   169.769
_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
  Cr  Cr0  1  0.500  0.500  0.000  1.0
  Cr  Cr1  1  1.000  1.000  0.500  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.000  1.000  1.0
  P  P4  1  0.877  0.623  0.250  1.0
  P  P5  1  0.123  0.377  0.750  1.0
  O  O6  1  0.636  0.864  0.750  1.0
  O  O7  1  0.364  0.136  0.250  1.0
  O  O8  1  0.312  0.321  0.875  1.0
  O  O9  1  0.821  0.812  0.375  1.0
  O  O10  1  0.688  0.679  0.125  1.0
  O  O11  1  0.179  0.188  0.625  1.0
  O  O12  1  0.810  0.315  0.399  1.0
  O  O13  1  0.815  0.310  0.899  1.0
  O  O14  1  0.190  0.685  0.601  1.0
  O  O15  1  0.185  0.690  0.101  1.0
[/CIF]
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