The compound described by MgH2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pca2_1 space group. Mg(1) is bonded in a 7-coordinate geometry to three equivalent H(2) and four equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Mg(1) atoms to form a mixture of distorted corner and edge-sharing HMg4 tetrahedra. In the second H site, H(2) is bonded in a trigonal planar geometry to three equivalent Mg(1) atoms. is represented by the CIF file [CIF]
data_MgH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.646
_cell_length_b   4.739
_cell_length_c   4.864
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   107.080
_cell_formula_units_Z   4
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  0.736  0.748  0.970  1.0
  Mg  Mg1  1  0.264  0.748  0.470  1.0
  Mg  Mg2  1  0.736  0.248  0.530  1.0
  Mg  Mg3  1  0.264  0.248  0.030  1.0
  H  H4  1  0.554  0.029  0.243  1.0
  H  H5  1  0.094  0.361  0.380  1.0
  H  H6  1  0.554  0.529  0.257  1.0
  H  H7  1  0.906  0.861  0.620  1.0
  H  H8  1  0.094  0.861  0.120  1.0
  H  H9  1  0.446  0.529  0.757  1.0
  H  H10  1  0.446  0.029  0.743  1.0
  H  H11  1  0.906  0.361  0.880  1.0
[/CIF]
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The compound described by MgH2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pca2_1 space group. Mg(1) is bonded in a 7-coordinate geometry to three equivalent H(2) and four equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Mg(1) atoms to form a mixture of distorted corner and edge-sharing HMg4 tetrahedra. In the second H site, H(2) is bonded in a trigonal planar geometry to three equivalent Mg(1) atoms. is represented by the CIF file [CIF]
data_MgH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.646
_cell_length_b   4.739
_cell_length_c   4.864
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   107.080
_cell_formula_units_Z   4
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  0.736  0.748  0.970  1.0
  Mg  Mg1  1  0.264  0.748  0.470  1.0
  Mg  Mg2  1  0.736  0.248  0.530  1.0
  Mg  Mg3  1  0.264  0.248  0.030  1.0
  H  H4  1  0.554  0.029  0.243  1.0
  H  H5  1  0.094  0.361  0.380  1.0
  H  H6  1  0.554  0.529  0.257  1.0
  H  H7  1  0.906  0.861  0.620  1.0
  H  H8  1  0.094  0.861  0.120  1.0
  H  H9  1  0.446  0.529  0.757  1.0
  H  H10  1  0.446  0.029  0.743  1.0
  H  H11  1  0.906  0.361  0.880  1.0
[/CIF]
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