The compound described by BaReH9 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 14-coordinate geometry to two equivalent H(5), four equivalent H(2), four equivalent H(3), and four equivalent H(4) atoms. Re(1) is bonded in a 7-coordinate geometry to one H(1), one H(5), one H(6), two equivalent H(2), and two equivalent H(4) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Re(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Re(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to two equivalent Ba(1) and one H(3) atom. In the fourth H site, H(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Re(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to two equivalent Ba(1) and one Re(1) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one Re(1) atom. is represented by the CIF card [CIF]
data_BaReH9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.465
_cell_length_b   3.686
_cell_length_c   5.062
_cell_angle_alpha   89.603
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   195.241
_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  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.000  1.0
  Re  Re2  1  0.750  0.550  0.533  1.0
  Re  Re3  1  0.250  0.450  0.467  1.0
  H  H4  1  0.750  0.494  0.864  1.0
  H  H5  1  0.250  0.506  0.136  1.0
  H  H6  1  0.597  0.504  0.650  1.0
  H  H7  1  0.097  0.496  0.350  1.0
  H  H8  1  0.403  0.496  0.350  1.0
  H  H9  1  0.903  0.504  0.650  1.0
  H  H10  1  0.532  0.946  0.503  1.0
  H  H11  1  0.032  0.054  0.497  1.0
  H  H12  1  0.468  0.054  0.497  1.0
  H  H13  1  0.968  0.946  0.503  1.0
  H  H14  1  0.647  0.498  0.264  1.0
  H  H15  1  0.147  0.502  0.736  1.0
  H  H16  1  0.353  0.502  0.736  1.0
  H  H17  1  0.853  0.498  0.264  1.0
  H  H18  1  0.750  0.943  0.709  1.0
  H  H19  1  0.250  0.057  0.291  1.0
  H  H20  1  0.750  0.949  0.359  1.0
  H  H21  1  0.250  0.051  0.641  1.0
[/CIF]
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The compound described by BaReH9 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 14-coordinate geometry to two equivalent H(5), four equivalent H(2), four equivalent H(3), and four equivalent H(4) atoms. Re(1) is bonded in a 7-coordinate geometry to one H(1), one H(5), one H(6), two equivalent H(2), and two equivalent H(4) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Re(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Re(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to two equivalent Ba(1) and one H(3) atom. In the fourth H site, H(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Re(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to two equivalent Ba(1) and one Re(1) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one Re(1) atom. is represented by the CIF card [CIF]
data_BaReH9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.465
_cell_length_b   3.686
_cell_length_c   5.062
_cell_angle_alpha   89.603
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   195.241
_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  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.000  1.0
  Re  Re2  1  0.750  0.550  0.533  1.0
  Re  Re3  1  0.250  0.450  0.467  1.0
  H  H4  1  0.750  0.494  0.864  1.0
  H  H5  1  0.250  0.506  0.136  1.0
  H  H6  1  0.597  0.504  0.650  1.0
  H  H7  1  0.097  0.496  0.350  1.0
  H  H8  1  0.403  0.496  0.350  1.0
  H  H9  1  0.903  0.504  0.650  1.0
  H  H10  1  0.532  0.946  0.503  1.0
  H  H11  1  0.032  0.054  0.497  1.0
  H  H12  1  0.468  0.054  0.497  1.0
  H  H13  1  0.968  0.946  0.503  1.0
  H  H14  1  0.647  0.498  0.264  1.0
  H  H15  1  0.147  0.502  0.736  1.0
  H  H16  1  0.353  0.502  0.736  1.0
  H  H17  1  0.853  0.498  0.264  1.0
  H  H18  1  0.750  0.943  0.709  1.0
  H  H19  1  0.250  0.057  0.291  1.0
  H  H20  1  0.750  0.949  0.359  1.0
  H  H21  1  0.250  0.051  0.641  1.0
[/CIF]
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