The crystal structure described by BaMgH4 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent H(2) and six equivalent H(1) atoms. Mg(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Mg(1) atom. In the second H site, H(2) is bonded in a distorted linear geometry to three equivalent Ba(1) and two equivalent Mg(1) atoms. In the third H site, H(3) is bonded in a linear geometry to two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMgH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.185
_cell_length_b   7.185
_cell_length_c   5.688
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   33.916
_symmetry_Int_Tables_number   1
_cell_volume   163.833
_cell_formula_units_Z   2
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  0.363  0.363  0.250  1.0
  Ba  Ba1  1  0.637  0.637  0.750  1.0
  Mg  Mg2  1  0.096  0.096  0.250  1.0
  Mg  Mg3  1  0.904  0.904  0.750  1.0
  H  H4  1  0.189  0.189  0.491  1.0
  H  H5  1  0.811  0.811  0.509  1.0
  H  H6  1  0.189  0.189  0.009  1.0
  H  H7  1  0.811  0.811  0.991  1.0
  H  H8  1  0.584  0.584  0.250  1.0
  H  H9  1  0.416  0.416  0.750  1.0
  H  H10  1  0.000  0.000  0.500  1.0
  H  H11  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by BaMgH4 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent H(2) and six equivalent H(1) atoms. Mg(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Mg(1) atom. In the second H site, H(2) is bonded in a distorted linear geometry to three equivalent Ba(1) and two equivalent Mg(1) atoms. In the third H site, H(3) is bonded in a linear geometry to two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMgH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.185
_cell_length_b   7.185
_cell_length_c   5.688
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   33.916
_symmetry_Int_Tables_number   1
_cell_volume   163.833
_cell_formula_units_Z   2
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  0.363  0.363  0.250  1.0
  Ba  Ba1  1  0.637  0.637  0.750  1.0
  Mg  Mg2  1  0.096  0.096  0.250  1.0
  Mg  Mg3  1  0.904  0.904  0.750  1.0
  H  H4  1  0.189  0.189  0.491  1.0
  H  H5  1  0.811  0.811  0.509  1.0
  H  H6  1  0.189  0.189  0.009  1.0
  H  H7  1  0.811  0.811  0.991  1.0
  H  H8  1  0.584  0.584  0.250  1.0
  H  H9  1  0.416  0.416  0.750  1.0
  H  H10  1  0.000  0.000  0.500  1.0
  H  H11  1  0.000  0.000  0.000  1.0
[/CIF]
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