The material structure described by BaGaH5 crystallizes in the monoclinic P2_1 space group. Ba(1) is bonded in a 11-coordinate geometry to one H(4), two equivalent H(1), two equivalent H(2), two equivalent H(3), and four equivalent H(5) atoms. Ga(1) is bonded in a tetrahedral geometry to one H(1), one H(2), one H(3), and one H(4) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one Ga(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ga(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ga(1) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Ba(1) and one Ga(1) atom. In the fifth H site, H(5) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing HBa4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaGaH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.587
_cell_length_b   5.014
_cell_length_c   8.626
_cell_angle_alpha   90.152
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.360
_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  0.257  0.754  0.662  1.0
  Ba  Ba1  1  0.757  0.246  0.338  1.0
  Ga  Ga2  1  0.670  0.257  0.857  1.0
  Ga  Ga3  1  0.170  0.743  0.143  1.0
  H  H4  1  0.325  0.256  0.844  1.0
  H  H5  1  0.825  0.744  0.156  1.0
  H  H6  1  0.773  0.011  0.753  1.0
  H  H7  1  0.273  0.989  0.247  1.0
  H  H8  1  0.772  0.521  0.771  1.0
  H  H9  1  0.272  0.479  0.229  1.0
  H  H10  1  0.793  0.240  0.026  1.0
  H  H11  1  0.293  0.760  0.974  1.0
  H  H12  1  0.261  0.254  0.517  1.0
  H  H13  1  0.761  0.746  0.483  1.0
[/CIF]
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The material structure described by BaGaH5 crystallizes in the monoclinic P2_1 space group. Ba(1) is bonded in a 11-coordinate geometry to one H(4), two equivalent H(1), two equivalent H(2), two equivalent H(3), and four equivalent H(5) atoms. Ga(1) is bonded in a tetrahedral geometry to one H(1), one H(2), one H(3), and one H(4) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one Ga(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ga(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ga(1) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Ba(1) and one Ga(1) atom. In the fifth H site, H(5) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing HBa4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaGaH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.587
_cell_length_b   5.014
_cell_length_c   8.626
_cell_angle_alpha   90.152
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.360
_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  0.257  0.754  0.662  1.0
  Ba  Ba1  1  0.757  0.246  0.338  1.0
  Ga  Ga2  1  0.670  0.257  0.857  1.0
  Ga  Ga3  1  0.170  0.743  0.143  1.0
  H  H4  1  0.325  0.256  0.844  1.0
  H  H5  1  0.825  0.744  0.156  1.0
  H  H6  1  0.773  0.011  0.753  1.0
  H  H7  1  0.273  0.989  0.247  1.0
  H  H8  1  0.772  0.521  0.771  1.0
  H  H9  1  0.272  0.479  0.229  1.0
  H  H10  1  0.793  0.240  0.026  1.0
  H  H11  1  0.293  0.760  0.974  1.0
  H  H12  1  0.261  0.254  0.517  1.0
  H  H13  1  0.761  0.746  0.483  1.0
[/CIF]
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