The material structure described by Ni5O7 crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Ni site, Ni(3) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 2-58°. There are four inequivalent O sites. In the first O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Ni(3) atoms. In the second O site, O(1) is bonded to one Ni(3), two equivalent Ni(2), and three equivalent Ni(1) atoms to form ONi6 octahedra that share corners with two equivalent O(1)Ni6 octahedra, corners with two equivalent O(3)Ni5 square pyramids, edges with five equivalent O(1)Ni6 octahedra, and edges with five equivalent O(3)Ni5 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ni(1) and two equivalent Ni(3) atoms. In the fourth O site, O(3) is bonded to one Ni(2), two equivalent Ni(1), and two equivalent Ni(3) atoms to form ONi5 square pyramids that share corners with two equivalent O(1)Ni6 octahedra,  a cornercorner with one O(3)Ni5 square pyramid, edges with five equivalent O(1)Ni6 octahedra, and edges with two equivalent O(3)Ni5 square pyramids. The corner-sharing octahedral tilt angles are 9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni5O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.907
_cell_length_b   5.127
_cell_length_c   16.978
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.468
_symmetry_Int_Tables_number   1
_cell_volume   242.672
_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  0.269  0.537  0.579  1.0
  Ni  Ni1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.731  0.463  0.421  1.0
  Ni  Ni4  1  0.731  0.463  0.079  1.0
  Ni  Ni5  1  0.269  0.537  0.921  1.0
  Ni  Ni6  1  0.467  0.935  0.154  1.0
  Ni  Ni7  1  0.533  0.065  0.846  1.0
  Ni  Ni8  1  0.533  0.065  0.654  1.0
  Ni  Ni9  1  0.467  0.935  0.346  1.0
  O  O10  1  0.639  0.278  0.965  1.0
  O  O11  1  0.361  0.722  0.035  1.0
  O  O12  1  0.361  0.722  0.465  1.0
  O  O13  1  0.639  0.278  0.535  1.0
  O  O14  1  0.155  0.310  0.826  1.0
  O  O15  1  0.845  0.690  0.174  1.0
  O  O16  1  0.845  0.690  0.326  1.0
  O  O17  1  0.155  0.310  0.674  1.0
  O  O18  1  0.912  0.824  0.894  1.0
  O  O19  1  0.088  0.176  0.106  1.0
  O  O20  1  0.088  0.176  0.394  1.0
  O  O21  1  0.912  0.824  0.606  1.0
  O  O22  1  0.440  0.880  0.750  1.0
  O  O23  1  0.560  0.120  0.250  1.0
[/CIF]
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The material structure described by Ni5O7 crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Ni site, Ni(3) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 2-58°. There are four inequivalent O sites. In the first O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Ni(3) atoms. In the second O site, O(1) is bonded to one Ni(3), two equivalent Ni(2), and three equivalent Ni(1) atoms to form ONi6 octahedra that share corners with two equivalent O(1)Ni6 octahedra, corners with two equivalent O(3)Ni5 square pyramids, edges with five equivalent O(1)Ni6 octahedra, and edges with five equivalent O(3)Ni5 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ni(1) and two equivalent Ni(3) atoms. In the fourth O site, O(3) is bonded to one Ni(2), two equivalent Ni(1), and two equivalent Ni(3) atoms to form ONi5 square pyramids that share corners with two equivalent O(1)Ni6 octahedra,  a cornercorner with one O(3)Ni5 square pyramid, edges with five equivalent O(1)Ni6 octahedra, and edges with two equivalent O(3)Ni5 square pyramids. The corner-sharing octahedral tilt angles are 9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni5O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.907
_cell_length_b   5.127
_cell_length_c   16.978
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.468
_symmetry_Int_Tables_number   1
_cell_volume   242.672
_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  0.269  0.537  0.579  1.0
  Ni  Ni1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.731  0.463  0.421  1.0
  Ni  Ni4  1  0.731  0.463  0.079  1.0
  Ni  Ni5  1  0.269  0.537  0.921  1.0
  Ni  Ni6  1  0.467  0.935  0.154  1.0
  Ni  Ni7  1  0.533  0.065  0.846  1.0
  Ni  Ni8  1  0.533  0.065  0.654  1.0
  Ni  Ni9  1  0.467  0.935  0.346  1.0
  O  O10  1  0.639  0.278  0.965  1.0
  O  O11  1  0.361  0.722  0.035  1.0
  O  O12  1  0.361  0.722  0.465  1.0
  O  O13  1  0.639  0.278  0.535  1.0
  O  O14  1  0.155  0.310  0.826  1.0
  O  O15  1  0.845  0.690  0.174  1.0
  O  O16  1  0.845  0.690  0.326  1.0
  O  O17  1  0.155  0.310  0.674  1.0
  O  O18  1  0.912  0.824  0.894  1.0
  O  O19  1  0.088  0.176  0.106  1.0
  O  O20  1  0.088  0.176  0.394  1.0
  O  O21  1  0.912  0.824  0.606  1.0
  O  O22  1  0.440  0.880  0.750  1.0
  O  O23  1  0.560  0.120  0.250  1.0
[/CIF]
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