The crystal structure described by MgNiHO2 crystallizes in the trigonal P3m1 space group. Mg(1) is bonded in a 7-coordinate geometry to three equivalent H(1), one O(1), and three equivalent O(2) atoms. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form edge-sharing NiO6 octahedra. H(1) is bonded in a 3-coordinate geometry to three equivalent Mg(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1) and three equivalent Ni(1) atoms to form OMgNi3 tetrahedra that share corners with six equivalent O(2)Mg3Ni3 octahedra, corners with six equivalent O(1)MgNi3 tetrahedra, and edges with three equivalent O(2)Mg3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 10-60°. In the second O site, O(2) is bonded to three equivalent Mg(1) and three equivalent Ni(1) atoms to form OMg3Ni3 octahedra that share corners with six equivalent O(1)MgNi3 tetrahedra, edges with six equivalent O(2)Mg3Ni3 octahedra, and edges with three equivalent O(1)MgNi3 tetrahedra. is represented by the CIF card [CIF]
data_MgNiHO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.125
_cell_length_b   3.125
_cell_length_c   5.423
_cell_angle_alpha   90.000
_cell_angle_beta   90.005
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   45.860
_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  0.667  0.333  0.383  1.0
  Ni  Ni1  1  1.000  1.000  0.934  1.0
  H  H2  1  0.333  0.667  0.593  1.0
  O  O3  1  0.667  0.333  0.760  1.0
  O  O4  1  0.333  0.667  0.189  1.0
[/CIF]
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The crystal structure described by MgNiHO2 crystallizes in the trigonal P3m1 space group. Mg(1) is bonded in a 7-coordinate geometry to three equivalent H(1), one O(1), and three equivalent O(2) atoms. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form edge-sharing NiO6 octahedra. H(1) is bonded in a 3-coordinate geometry to three equivalent Mg(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1) and three equivalent Ni(1) atoms to form OMgNi3 tetrahedra that share corners with six equivalent O(2)Mg3Ni3 octahedra, corners with six equivalent O(1)MgNi3 tetrahedra, and edges with three equivalent O(2)Mg3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 10-60°. In the second O site, O(2) is bonded to three equivalent Mg(1) and three equivalent Ni(1) atoms to form OMg3Ni3 octahedra that share corners with six equivalent O(1)MgNi3 tetrahedra, edges with six equivalent O(2)Mg3Ni3 octahedra, and edges with three equivalent O(1)MgNi3 tetrahedra. is represented by the CIF card [CIF]
data_MgNiHO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.125
_cell_length_b   3.125
_cell_length_c   5.423
_cell_angle_alpha   90.000
_cell_angle_beta   90.005
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   45.860
_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  0.667  0.333  0.383  1.0
  Ni  Ni1  1  1.000  1.000  0.934  1.0
  H  H2  1  0.333  0.667  0.593  1.0
  O  O3  1  0.667  0.333  0.760  1.0
  O  O4  1  0.333  0.667  0.189  1.0
[/CIF]
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