The material described by BaReH9 crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded in a 18-coordinate geometry to six equivalent H(2) and twelve equivalent H(1) atoms. Re(1) is bonded in a 9-coordinate geometry to three equivalent H(2) and six equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Re(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one Re(1) atom. is represented by the CIF file [CIF]
data_BaReH9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.225
_cell_length_b   5.225
_cell_length_c   9.690
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   229.133
_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  0.000  1.000  1.000  1.0
  Ba  Ba1  1  0.000  1.000  0.500  1.0
  Re  Re2  1  0.333  0.667  0.250  1.0
  Re  Re3  1  0.667  0.333  0.750  1.0
  H  H4  1  0.467  0.533  0.374  1.0
  H  H5  1  0.467  0.934  0.374  1.0
  H  H6  1  0.066  0.533  0.374  1.0
  H  H7  1  0.934  0.467  0.874  1.0
  H  H8  1  0.150  0.299  0.250  1.0
  H  H9  1  0.850  0.150  0.750  1.0
  H  H10  1  0.299  0.150  0.750  1.0
  H  H11  1  0.701  0.850  0.250  1.0
  H  H12  1  0.150  0.850  0.250  1.0
  H  H13  1  0.850  0.701  0.750  1.0
  H  H14  1  0.467  0.934  0.126  1.0
  H  H15  1  0.533  0.467  0.626  1.0
  H  H16  1  0.934  0.467  0.626  1.0
  H  H17  1  0.066  0.533  0.126  1.0
  H  H18  1  0.467  0.533  0.126  1.0
  H  H19  1  0.533  0.066  0.874  1.0
  H  H20  1  0.533  0.467  0.874  1.0
  H  H21  1  0.533  0.066  0.626  1.0
[/CIF]
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The material described by BaReH9 crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded in a 18-coordinate geometry to six equivalent H(2) and twelve equivalent H(1) atoms. Re(1) is bonded in a 9-coordinate geometry to three equivalent H(2) and six equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Re(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one Re(1) atom. is represented by the CIF file [CIF]
data_BaReH9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.225
_cell_length_b   5.225
_cell_length_c   9.690
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   229.133
_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  0.000  1.000  1.000  1.0
  Ba  Ba1  1  0.000  1.000  0.500  1.0
  Re  Re2  1  0.333  0.667  0.250  1.0
  Re  Re3  1  0.667  0.333  0.750  1.0
  H  H4  1  0.467  0.533  0.374  1.0
  H  H5  1  0.467  0.934  0.374  1.0
  H  H6  1  0.066  0.533  0.374  1.0
  H  H7  1  0.934  0.467  0.874  1.0
  H  H8  1  0.150  0.299  0.250  1.0
  H  H9  1  0.850  0.150  0.750  1.0
  H  H10  1  0.299  0.150  0.750  1.0
  H  H11  1  0.701  0.850  0.250  1.0
  H  H12  1  0.150  0.850  0.250  1.0
  H  H13  1  0.850  0.701  0.750  1.0
  H  H14  1  0.467  0.934  0.126  1.0
  H  H15  1  0.533  0.467  0.626  1.0
  H  H16  1  0.934  0.467  0.626  1.0
  H  H17  1  0.066  0.533  0.126  1.0
  H  H18  1  0.467  0.533  0.126  1.0
  H  H19  1  0.533  0.066  0.874  1.0
  H  H20  1  0.533  0.467  0.874  1.0
  H  H21  1  0.533  0.066  0.626  1.0
[/CIF]
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