The material described by Mg2Ni3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing NiO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mg(1), one Ni(1), and two equivalent Ni(2) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OMg2Ni2 tetrahedra. is represented by the CIF card [CIF]
data_Mg2Ni3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.714
_cell_length_b   5.714
_cell_length_c   4.742
_cell_angle_alpha   73.863
_cell_angle_beta   73.863
_cell_angle_gamma   58.596
_symmetry_Int_Tables_number   1
_cell_volume   125.257
_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
  Mg  Mg0  1  0.721  0.721  0.354  1.0
  Mg  Mg1  1  0.279  0.279  0.646  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.745  0.255  0.000  1.0
  Ni  Ni4  1  0.255  0.745  0.000  1.0
  O  O5  1  0.391  0.391  0.938  1.0
  O  O6  1  0.609  0.609  0.062  1.0
  O  O7  1  0.897  0.897  0.905  1.0
  O  O8  1  0.103  0.103  0.095  1.0
  O  O9  1  0.339  0.886  0.606  1.0
  O  O10  1  0.886  0.339  0.606  1.0
  O  O11  1  0.114  0.661  0.394  1.0
  O  O12  1  0.661  0.114  0.394  1.0
[/CIF]
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The material described by Mg2Ni3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing NiO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mg(1), one Ni(1), and two equivalent Ni(2) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OMg2Ni2 tetrahedra. is represented by the CIF card [CIF]
data_Mg2Ni3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.714
_cell_length_b   5.714
_cell_length_c   4.742
_cell_angle_alpha   73.863
_cell_angle_beta   73.863
_cell_angle_gamma   58.596
_symmetry_Int_Tables_number   1
_cell_volume   125.257
_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
  Mg  Mg0  1  0.721  0.721  0.354  1.0
  Mg  Mg1  1  0.279  0.279  0.646  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.745  0.255  0.000  1.0
  Ni  Ni4  1  0.255  0.745  0.000  1.0
  O  O5  1  0.391  0.391  0.938  1.0
  O  O6  1  0.609  0.609  0.062  1.0
  O  O7  1  0.897  0.897  0.905  1.0
  O  O8  1  0.103  0.103  0.095  1.0
  O  O9  1  0.339  0.886  0.606  1.0
  O  O10  1  0.886  0.339  0.606  1.0
  O  O11  1  0.114  0.661  0.394  1.0
  O  O12  1  0.661  0.114  0.394  1.0
[/CIF]
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