The material structure described by MgO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the second Mg site, Mg(2,4) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the fourth Mg site, Mg(5) is bonded to six equivalent O(3) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Mg(2,4) atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Mg(2,4) and three equivalent Mg(3) atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to three equivalent Mg(1) and three equivalent Mg(5) atoms to form a mixture of face, corner, and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the fourth O site, O(4) is bonded to three equivalent Mg(1) and three equivalent Mg(3) atoms to form a mixture of face, corner, and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. is represented by the CIF file [CIF]
data_MgO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   20.057
_cell_length_b   20.057
_cell_length_c   20.057
_cell_angle_alpha   8.563
_cell_angle_beta   8.563
_cell_angle_gamma   8.563
_symmetry_Int_Tables_number   1
_cell_volume   155.218
_cell_formula_units_Z   8
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  0.376  0.376  0.376  1.0
  Mg  Mg1  1  0.624  0.624  0.624  1.0
  Mg  Mg2  1  0.792  0.792  0.792  1.0
  Mg  Mg3  1  0.208  0.208  0.208  1.0
  Mg  Mg4  1  0.915  0.915  0.915  1.0
  Mg  Mg5  1  0.085  0.085  0.085  1.0
  Mg  Mg6  1  0.500  0.500  0.500  1.0
  Mg  Mg7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.146  0.146  0.146  1.0
  O  O9  1  0.854  0.854  0.854  1.0
  O  O10  1  0.438  0.438  0.438  1.0
  O  O11  1  0.562  0.562  0.562  1.0
  O  O12  1  0.313  0.313  0.313  1.0
  O  O13  1  0.687  0.687  0.687  1.0
  O  O14  1  0.269  0.269  0.269  1.0
  O  O15  1  0.731  0.731  0.731  1.0
[/CIF]
.
The material structure described by MgO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the second Mg site, Mg(2,4) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the fourth Mg site, Mg(5) is bonded to six equivalent O(3) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Mg(2,4) atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Mg(2,4) and three equivalent Mg(3) atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to three equivalent Mg(1) and three equivalent Mg(5) atoms to form a mixture of face, corner, and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the fourth O site, O(4) is bonded to three equivalent Mg(1) and three equivalent Mg(3) atoms to form a mixture of face, corner, and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. is represented by the CIF file [CIF]
data_MgO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   20.057
_cell_length_b   20.057
_cell_length_c   20.057
_cell_angle_alpha   8.563
_cell_angle_beta   8.563
_cell_angle_gamma   8.563
_symmetry_Int_Tables_number   1
_cell_volume   155.218
_cell_formula_units_Z   8
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  0.376  0.376  0.376  1.0
  Mg  Mg1  1  0.624  0.624  0.624  1.0
  Mg  Mg2  1  0.792  0.792  0.792  1.0
  Mg  Mg3  1  0.208  0.208  0.208  1.0
  Mg  Mg4  1  0.915  0.915  0.915  1.0
  Mg  Mg5  1  0.085  0.085  0.085  1.0
  Mg  Mg6  1  0.500  0.500  0.500  1.0
  Mg  Mg7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.146  0.146  0.146  1.0
  O  O9  1  0.854  0.854  0.854  1.0
  O  O10  1  0.438  0.438  0.438  1.0
  O  O11  1  0.562  0.562  0.562  1.0
  O  O12  1  0.313  0.313  0.313  1.0
  O  O13  1  0.687  0.687  0.687  1.0
  O  O14  1  0.269  0.269  0.269  1.0
  O  O15  1  0.731  0.731  0.731  1.0
[/CIF]
.