The structure described by MgGaH5 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to one H(1), one H(2), one H(3), one H(5), and two equivalent H(4) atoms to form MgH6 octahedra that share corners with two equivalent Mg(1)H6 octahedra and corners with four equivalent Ga(1)H4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. Ga(1) is bonded to one H(1), one H(2), one H(3), and one H(5) atom to form GaH4 tetrahedra that share corners with four equivalent Mg(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 31-45°. There are five inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Ga(1) atom. In the second H site, H(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one Ga(1) atom. In the third H site, H(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Ga(1) atom. In the fourth H site, H(4) is bonded in a bent 150 degrees geometry to two equivalent Mg(1) atoms. In the fifth H site, H(5) is bonded in a bent 150 degrees geometry to one Mg(1) and one Ga(1) atom. is represented by the CIF card [CIF]
data_MgGaH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.995
_cell_length_b   6.614
_cell_length_c   10.274
_cell_angle_alpha   50.289
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   365.650
_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  0.369  0.496  0.757  1.0
  Mg  Mg1  1  0.631  0.504  0.243  1.0
  Mg  Mg2  1  0.869  0.504  0.743  1.0
  Mg  Mg3  1  0.131  0.496  0.257  1.0
  Ga  Ga4  1  0.376  0.865  0.882  1.0
  Ga  Ga5  1  0.624  0.135  0.118  1.0
  Ga  Ga6  1  0.876  0.135  0.618  1.0
  Ga  Ga7  1  0.124  0.865  0.382  1.0
  H  H8  1  0.069  0.260  0.508  1.0
  H  H9  1  0.931  0.740  0.492  1.0
  H  H10  1  0.569  0.740  0.992  1.0
  H  H11  1  0.431  0.260  0.008  1.0
  H  H12  1  0.367  0.805  0.754  1.0
  H  H13  1  0.633  0.195  0.246  1.0
  H  H14  1  0.867  0.195  0.746  1.0
  H  H15  1  0.133  0.805  0.254  1.0
  H  H16  1  0.882  0.824  0.729  1.0
  H  H17  1  0.118  0.176  0.271  1.0
  H  H18  1  0.382  0.176  0.771  1.0
  H  H19  1  0.618  0.824  0.229  1.0
  H  H20  1  0.117  0.434  0.813  1.0
  H  H21  1  0.883  0.566  0.187  1.0
  H  H22  1  0.617  0.566  0.687  1.0
  H  H23  1  0.383  0.434  0.313  1.0
  H  H24  1  0.309  0.745  0.503  1.0
  H  H25  1  0.691  0.255  0.497  1.0
  H  H26  1  0.809  0.255  0.997  1.0
  H  H27  1  0.191  0.745  0.003  1.0
[/CIF]
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The structure described by MgGaH5 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to one H(1), one H(2), one H(3), one H(5), and two equivalent H(4) atoms to form MgH6 octahedra that share corners with two equivalent Mg(1)H6 octahedra and corners with four equivalent Ga(1)H4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. Ga(1) is bonded to one H(1), one H(2), one H(3), and one H(5) atom to form GaH4 tetrahedra that share corners with four equivalent Mg(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 31-45°. There are five inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Ga(1) atom. In the second H site, H(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one Ga(1) atom. In the third H site, H(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Ga(1) atom. In the fourth H site, H(4) is bonded in a bent 150 degrees geometry to two equivalent Mg(1) atoms. In the fifth H site, H(5) is bonded in a bent 150 degrees geometry to one Mg(1) and one Ga(1) atom. is represented by the CIF card [CIF]
data_MgGaH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.995
_cell_length_b   6.614
_cell_length_c   10.274
_cell_angle_alpha   50.289
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   365.650
_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  0.369  0.496  0.757  1.0
  Mg  Mg1  1  0.631  0.504  0.243  1.0
  Mg  Mg2  1  0.869  0.504  0.743  1.0
  Mg  Mg3  1  0.131  0.496  0.257  1.0
  Ga  Ga4  1  0.376  0.865  0.882  1.0
  Ga  Ga5  1  0.624  0.135  0.118  1.0
  Ga  Ga6  1  0.876  0.135  0.618  1.0
  Ga  Ga7  1  0.124  0.865  0.382  1.0
  H  H8  1  0.069  0.260  0.508  1.0
  H  H9  1  0.931  0.740  0.492  1.0
  H  H10  1  0.569  0.740  0.992  1.0
  H  H11  1  0.431  0.260  0.008  1.0
  H  H12  1  0.367  0.805  0.754  1.0
  H  H13  1  0.633  0.195  0.246  1.0
  H  H14  1  0.867  0.195  0.746  1.0
  H  H15  1  0.133  0.805  0.254  1.0
  H  H16  1  0.882  0.824  0.729  1.0
  H  H17  1  0.118  0.176  0.271  1.0
  H  H18  1  0.382  0.176  0.771  1.0
  H  H19  1  0.618  0.824  0.229  1.0
  H  H20  1  0.117  0.434  0.813  1.0
  H  H21  1  0.883  0.566  0.187  1.0
  H  H22  1  0.617  0.566  0.687  1.0
  H  H23  1  0.383  0.434  0.313  1.0
  H  H24  1  0.309  0.745  0.503  1.0
  H  H25  1  0.691  0.255  0.497  1.0
  H  H26  1  0.809  0.255  0.997  1.0
  H  H27  1  0.191  0.745  0.003  1.0
[/CIF]
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