The compound described by Ba2Mg(NiO3)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 7-coordinate geometry to three equivalent O(2) and four equivalent O(1) atoms. Mg(1) is bonded in a square co-planar geometry to four equivalent O(1) 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(1) atoms to form face-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted face-sharing NiO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Ni(1), and one Ni(2) atom. is represented by the CIF card [CIF]
data_Ba2Mg(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.537
_cell_length_b   6.271
_cell_length_c   5.277
_cell_angle_alpha   107.093
_cell_angle_beta   89.956
_cell_angle_gamma   116.244
_symmetry_Int_Tables_number   1
_cell_volume   155.281
_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
  Ba  Ba0  1  0.707  0.413  0.680  1.0
  Ba  Ba1  1  0.293  0.585  0.301  1.0
  Mg  Mg2  1  0.500  0.999  0.990  1.0
  Ni  Ni3  1  0.000  0.999  0.490  1.0
  Ni  Ni4  1  1.000  0.999  0.990  1.0
  O  O5  1  0.827  0.129  0.257  1.0
  O  O6  1  0.697  0.869  0.723  1.0
  O  O7  1  0.154  0.307  0.786  1.0
  O  O8  1  0.846  0.692  0.194  1.0
  O  O9  1  0.173  0.869  0.723  1.0
  O  O10  1  0.303  0.129  0.257  1.0
[/CIF]
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The compound described by Ba2Mg(NiO3)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 7-coordinate geometry to three equivalent O(2) and four equivalent O(1) atoms. Mg(1) is bonded in a square co-planar geometry to four equivalent O(1) 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(1) atoms to form face-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted face-sharing NiO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Ni(1), and one Ni(2) atom. is represented by the CIF card [CIF]
data_Ba2Mg(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.537
_cell_length_b   6.271
_cell_length_c   5.277
_cell_angle_alpha   107.093
_cell_angle_beta   89.956
_cell_angle_gamma   116.244
_symmetry_Int_Tables_number   1
_cell_volume   155.281
_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
  Ba  Ba0  1  0.707  0.413  0.680  1.0
  Ba  Ba1  1  0.293  0.585  0.301  1.0
  Mg  Mg2  1  0.500  0.999  0.990  1.0
  Ni  Ni3  1  0.000  0.999  0.490  1.0
  Ni  Ni4  1  1.000  0.999  0.990  1.0
  O  O5  1  0.827  0.129  0.257  1.0
  O  O6  1  0.697  0.869  0.723  1.0
  O  O7  1  0.154  0.307  0.786  1.0
  O  O8  1  0.846  0.692  0.194  1.0
  O  O9  1  0.173  0.869  0.723  1.0
  O  O10  1  0.303  0.129  0.257  1.0
[/CIF]
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