The crystal structure 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(3), two equivalent H(4), two equivalent H(5), four equivalent H(2), and four equivalent H(6) atoms. Re(1) is bonded in a 7-coordinate geometry to one H(1), two equivalent H(2), two equivalent H(4), and two equivalent H(6) 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(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one 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 H(3) atom. In the sixth H site, H(6) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Re(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaReH9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.061
_cell_length_b   3.809
_cell_length_c   5.241
_cell_angle_alpha   87.312
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.626
_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  0.250  0.566  0.531  1.0
  Re  Re3  1  0.750  0.434  0.469  1.0
  H  H4  1  0.250  0.607  0.849  1.0
  H  H5  1  0.750  0.393  0.151  1.0
  H  H6  1  0.405  0.497  0.656  1.0
  H  H7  1  0.905  0.503  0.344  1.0
  H  H8  1  0.595  0.503  0.344  1.0
  H  H9  1  0.095  0.497  0.656  1.0
  H  H10  1  0.250  0.133  0.998  1.0
  H  H11  1  0.750  0.867  0.002  1.0
  H  H12  1  0.337  0.945  0.538  1.0
  H  H13  1  0.837  0.055  0.462  1.0
  H  H14  1  0.663  0.055  0.462  1.0
  H  H15  1  0.163  0.945  0.538  1.0
  H  H16  1  0.250  0.013  0.124  1.0
  H  H17  1  0.750  0.987  0.876  1.0
  H  H18  1  0.360  0.520  0.275  1.0
  H  H19  1  0.860  0.480  0.725  1.0
  H  H20  1  0.640  0.480  0.725  1.0
  H  H21  1  0.140  0.520  0.275  1.0
[/CIF]
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The crystal structure 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(3), two equivalent H(4), two equivalent H(5), four equivalent H(2), and four equivalent H(6) atoms. Re(1) is bonded in a 7-coordinate geometry to one H(1), two equivalent H(2), two equivalent H(4), and two equivalent H(6) 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(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one 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 H(3) atom. In the sixth H site, H(6) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Re(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaReH9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.061
_cell_length_b   3.809
_cell_length_c   5.241
_cell_angle_alpha   87.312
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.626
_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  0.250  0.566  0.531  1.0
  Re  Re3  1  0.750  0.434  0.469  1.0
  H  H4  1  0.250  0.607  0.849  1.0
  H  H5  1  0.750  0.393  0.151  1.0
  H  H6  1  0.405  0.497  0.656  1.0
  H  H7  1  0.905  0.503  0.344  1.0
  H  H8  1  0.595  0.503  0.344  1.0
  H  H9  1  0.095  0.497  0.656  1.0
  H  H10  1  0.250  0.133  0.998  1.0
  H  H11  1  0.750  0.867  0.002  1.0
  H  H12  1  0.337  0.945  0.538  1.0
  H  H13  1  0.837  0.055  0.462  1.0
  H  H14  1  0.663  0.055  0.462  1.0
  H  H15  1  0.163  0.945  0.538  1.0
  H  H16  1  0.250  0.013  0.124  1.0
  H  H17  1  0.750  0.987  0.876  1.0
  H  H18  1  0.360  0.520  0.275  1.0
  H  H19  1  0.860  0.480  0.725  1.0
  H  H20  1  0.640  0.480  0.725  1.0
  H  H21  1  0.140  0.520  0.275  1.0
[/CIF]
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