The compound described by NiGa2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4) and three equivalent O(3) atoms to form NiO4 tetrahedra that share corners with three equivalent Ni(2)O6 octahedra and corners with nine equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form NiO6 octahedra that share corners with three equivalent Ni(1)O4 tetrahedra, corners with three equivalent Ga(2)O4 tetrahedra, and edges with six equivalent Ga(1)O6 octahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form GaO6 octahedra that share corners with three equivalent Ni(1)O4 tetrahedra, corners with three equivalent Ga(2)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ga(1)O6 octahedra. In the second Ga site, Ga(2) is bonded to one O(2) and three equivalent O(1) atoms to form GaO4 tetrahedra that share corners with three equivalent Ni(2)O6 octahedra and corners with nine equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ni(2), one Ga(2), and two equivalent Ga(1) atoms to form a mixture of distorted edge and corner-sharing OGa3Ni trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ga(2) and three equivalent Ga(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Ni(2), and two equivalent Ga(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ni(1) and three equivalent Ga(1) atoms. is represented by the CIF card [CIF]
data_Ga2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.935
_cell_length_b   5.935
_cell_length_c   5.935
_cell_angle_alpha   59.855
_cell_angle_beta   59.855
_cell_angle_gamma   59.855
_symmetry_Int_Tables_number   1
_cell_volume   147.349
_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
  Ga  Ga0  1  0.627  0.627  0.117  1.0
  Ga  Ga1  1  0.627  0.117  0.627  1.0
  Ga  Ga2  1  0.246  0.246  0.246  1.0
  Ga  Ga3  1  0.117  0.627  0.627  1.0
  Ni  Ni4  1  0.002  0.002  0.002  1.0
  Ni  Ni5  1  0.627  0.627  0.627  1.0
  O  O6  1  0.852  0.379  0.379  1.0
  O  O7  1  0.380  0.380  0.380  1.0
  O  O8  1  0.871  0.871  0.407  1.0
  O  O9  1  0.865  0.865  0.865  1.0
  O  O10  1  0.871  0.407  0.871  1.0
  O  O11  1  0.407  0.871  0.871  1.0
  O  O12  1  0.379  0.852  0.379  1.0
  O  O13  1  0.379  0.379  0.852  1.0
[/CIF]
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The compound described by NiGa2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4) and three equivalent O(3) atoms to form NiO4 tetrahedra that share corners with three equivalent Ni(2)O6 octahedra and corners with nine equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form NiO6 octahedra that share corners with three equivalent Ni(1)O4 tetrahedra, corners with three equivalent Ga(2)O4 tetrahedra, and edges with six equivalent Ga(1)O6 octahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form GaO6 octahedra that share corners with three equivalent Ni(1)O4 tetrahedra, corners with three equivalent Ga(2)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ga(1)O6 octahedra. In the second Ga site, Ga(2) is bonded to one O(2) and three equivalent O(1) atoms to form GaO4 tetrahedra that share corners with three equivalent Ni(2)O6 octahedra and corners with nine equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ni(2), one Ga(2), and two equivalent Ga(1) atoms to form a mixture of distorted edge and corner-sharing OGa3Ni trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ga(2) and three equivalent Ga(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Ni(2), and two equivalent Ga(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ni(1) and three equivalent Ga(1) atoms. is represented by the CIF card [CIF]
data_Ga2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.935
_cell_length_b   5.935
_cell_length_c   5.935
_cell_angle_alpha   59.855
_cell_angle_beta   59.855
_cell_angle_gamma   59.855
_symmetry_Int_Tables_number   1
_cell_volume   147.349
_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
  Ga  Ga0  1  0.627  0.627  0.117  1.0
  Ga  Ga1  1  0.627  0.117  0.627  1.0
  Ga  Ga2  1  0.246  0.246  0.246  1.0
  Ga  Ga3  1  0.117  0.627  0.627  1.0
  Ni  Ni4  1  0.002  0.002  0.002  1.0
  Ni  Ni5  1  0.627  0.627  0.627  1.0
  O  O6  1  0.852  0.379  0.379  1.0
  O  O7  1  0.380  0.380  0.380  1.0
  O  O8  1  0.871  0.871  0.407  1.0
  O  O9  1  0.865  0.865  0.865  1.0
  O  O10  1  0.871  0.407  0.871  1.0
  O  O11  1  0.407  0.871  0.871  1.0
  O  O12  1  0.379  0.852  0.379  1.0
  O  O13  1  0.379  0.379  0.852  1.0
[/CIF]
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