The material described by Ni5O6 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the third Ni site, Ni(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms to form a mixture of corner and edge-sharing ONi5 square pyramids. In the second O site, O(2) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms to form a mixture of corner and edge-sharing ONi5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni5O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.056
_cell_length_b   5.027
_cell_length_c   5.027
_cell_angle_alpha   119.275
_cell_angle_beta   79.742
_cell_angle_gamma   79.739
_symmetry_Int_Tables_number   1
_cell_volume   104.294
_cell_formula_units_Z   1
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  0.667  0.333  1.0
  Ni  Ni1  1  1.000  0.006  0.994  1.0
  Ni  Ni2  1  0.500  0.834  0.166  1.0
  Ni  Ni3  1  0.500  0.499  0.501  1.0
  Ni  Ni4  1  0.000  0.327  0.673  1.0
  O  O5  1  0.236  0.258  0.292  1.0
  O  O6  1  0.227  0.914  0.581  1.0
  O  O7  1  0.236  0.626  0.924  1.0
  O  O8  1  0.764  0.076  0.374  1.0
  O  O9  1  0.773  0.419  0.086  1.0
  O  O10  1  0.764  0.708  0.742  1.0
[/CIF]
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The material described by Ni5O6 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the third Ni site, Ni(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms to form a mixture of corner and edge-sharing ONi5 square pyramids. In the second O site, O(2) is bonded to one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms to form a mixture of corner and edge-sharing ONi5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni5O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.056
_cell_length_b   5.027
_cell_length_c   5.027
_cell_angle_alpha   119.275
_cell_angle_beta   79.742
_cell_angle_gamma   79.739
_symmetry_Int_Tables_number   1
_cell_volume   104.294
_cell_formula_units_Z   1
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  0.667  0.333  1.0
  Ni  Ni1  1  1.000  0.006  0.994  1.0
  Ni  Ni2  1  0.500  0.834  0.166  1.0
  Ni  Ni3  1  0.500  0.499  0.501  1.0
  Ni  Ni4  1  0.000  0.327  0.673  1.0
  O  O5  1  0.236  0.258  0.292  1.0
  O  O6  1  0.227  0.914  0.581  1.0
  O  O7  1  0.236  0.626  0.924  1.0
  O  O8  1  0.764  0.076  0.374  1.0
  O  O9  1  0.773  0.419  0.086  1.0
  O  O10  1  0.764  0.708  0.742  1.0
[/CIF]
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