The compound described by MgNi2O5 crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Ni(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing NiO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Ni(1) atoms to form corner-sharing OMg2Ni2 tetrahedra. In the second O site, O(2) is bonded in a see-saw-like geometry to one Mg(1) and three equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Ni(1), and one O(3) atom. is represented by the CIF card [CIF]
data_MgNi2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.131
_cell_length_b   5.295
_cell_length_c   10.941
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   181.394
_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
  Mg  Mg0  1  0.500  0.123  0.000  1.0
  Mg  Mg1  1  0.000  0.877  0.500  1.0
  Ni  Ni2  1  0.000  0.546  0.854  1.0
  Ni  Ni3  1  0.500  0.454  0.646  1.0
  Ni  Ni4  1  0.500  0.454  0.354  1.0
  Ni  Ni5  1  0.000  0.546  0.146  1.0
  O  O6  1  0.500  0.623  0.500  1.0
  O  O7  1  0.000  0.377  0.000  1.0
  O  O8  1  0.500  0.341  0.807  1.0
  O  O9  1  0.000  0.659  0.693  1.0
  O  O10  1  0.500  0.341  0.193  1.0
  O  O11  1  0.000  0.659  0.307  1.0
  O  O12  1  0.000  0.878  0.069  1.0
  O  O13  1  0.500  0.122  0.431  1.0
  O  O14  1  0.500  0.122  0.569  1.0
  O  O15  1  0.000  0.878  0.931  1.0
[/CIF]
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The compound described by MgNi2O5 crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Ni(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing NiO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Ni(1) atoms to form corner-sharing OMg2Ni2 tetrahedra. In the second O site, O(2) is bonded in a see-saw-like geometry to one Mg(1) and three equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Ni(1), and one O(3) atom. is represented by the CIF card [CIF]
data_MgNi2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.131
_cell_length_b   5.295
_cell_length_c   10.941
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   181.394
_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
  Mg  Mg0  1  0.500  0.123  0.000  1.0
  Mg  Mg1  1  0.000  0.877  0.500  1.0
  Ni  Ni2  1  0.000  0.546  0.854  1.0
  Ni  Ni3  1  0.500  0.454  0.646  1.0
  Ni  Ni4  1  0.500  0.454  0.354  1.0
  Ni  Ni5  1  0.000  0.546  0.146  1.0
  O  O6  1  0.500  0.623  0.500  1.0
  O  O7  1  0.000  0.377  0.000  1.0
  O  O8  1  0.500  0.341  0.807  1.0
  O  O9  1  0.000  0.659  0.693  1.0
  O  O10  1  0.500  0.341  0.193  1.0
  O  O11  1  0.000  0.659  0.307  1.0
  O  O12  1  0.000  0.878  0.069  1.0
  O  O13  1  0.500  0.122  0.431  1.0
  O  O14  1  0.500  0.122  0.569  1.0
  O  O15  1  0.000  0.878  0.931  1.0
[/CIF]
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