The compound described by MgH2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. Mg(1) is bonded to three equivalent H(2) and four equivalent H(1) atoms to form a mixture of distorted corner and edge-sharing MgH7 pentagonal bipyramids. 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 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 Crystallographic Information File (CIF) [CIF]
data_MgH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.722
_cell_length_b   4.870
_cell_length_c   9.306
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.007
_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  0.275  0.029  0.882  1.0
  Mg  Mg1  1  0.225  0.529  0.118  1.0
  Mg  Mg2  1  0.725  0.471  0.382  1.0
  Mg  Mg3  1  0.775  0.471  0.882  1.0
  Mg  Mg4  1  0.775  0.971  0.618  1.0
  Mg  Mg5  1  0.275  0.529  0.618  1.0
  Mg  Mg6  1  0.225  0.029  0.382  1.0
  Mg  Mg7  1  0.725  0.971  0.118  1.0
  H  H8  1  0.511  0.242  0.525  1.0
  H  H9  1  0.011  0.258  0.525  1.0
  H  H10  1  0.011  0.758  0.975  1.0
  H  H11  1  0.989  0.742  0.475  1.0
  H  H12  1  0.336  0.378  0.296  1.0
  H  H13  1  0.336  0.878  0.204  1.0
  H  H14  1  0.489  0.258  0.025  1.0
  H  H15  1  0.989  0.242  0.025  1.0
  H  H16  1  0.836  0.622  0.204  1.0
  H  H17  1  0.836  0.122  0.296  1.0
  H  H18  1  0.511  0.742  0.975  1.0
  H  H19  1  0.489  0.758  0.475  1.0
  H  H20  1  0.664  0.122  0.796  1.0
  H  H21  1  0.164  0.878  0.704  1.0
  H  H22  1  0.164  0.378  0.796  1.0
  H  H23  1  0.664  0.622  0.704  1.0
[/CIF]
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The compound described by MgH2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. Mg(1) is bonded to three equivalent H(2) and four equivalent H(1) atoms to form a mixture of distorted corner and edge-sharing MgH7 pentagonal bipyramids. 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 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 Crystallographic Information File (CIF) [CIF]
data_MgH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.722
_cell_length_b   4.870
_cell_length_c   9.306
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.007
_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  0.275  0.029  0.882  1.0
  Mg  Mg1  1  0.225  0.529  0.118  1.0
  Mg  Mg2  1  0.725  0.471  0.382  1.0
  Mg  Mg3  1  0.775  0.471  0.882  1.0
  Mg  Mg4  1  0.775  0.971  0.618  1.0
  Mg  Mg5  1  0.275  0.529  0.618  1.0
  Mg  Mg6  1  0.225  0.029  0.382  1.0
  Mg  Mg7  1  0.725  0.971  0.118  1.0
  H  H8  1  0.511  0.242  0.525  1.0
  H  H9  1  0.011  0.258  0.525  1.0
  H  H10  1  0.011  0.758  0.975  1.0
  H  H11  1  0.989  0.742  0.475  1.0
  H  H12  1  0.336  0.378  0.296  1.0
  H  H13  1  0.336  0.878  0.204  1.0
  H  H14  1  0.489  0.258  0.025  1.0
  H  H15  1  0.989  0.242  0.025  1.0
  H  H16  1  0.836  0.622  0.204  1.0
  H  H17  1  0.836  0.122  0.296  1.0
  H  H18  1  0.511  0.742  0.975  1.0
  H  H19  1  0.489  0.758  0.475  1.0
  H  H20  1  0.664  0.122  0.796  1.0
  H  H21  1  0.164  0.878  0.704  1.0
  H  H22  1  0.164  0.378  0.796  1.0
  H  H23  1  0.664  0.622  0.704  1.0
[/CIF]
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