The material structure described by BaReH9 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 18-coordinate geometry to two equivalent H(4), four equivalent H(1), four equivalent H(3), and eight equivalent H(2) atoms. Re(1) is bonded in a 9-coordinate geometry to one H(4), two equivalent H(1), two equivalent H(3), and four equivalent H(2) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one Re(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to two equivalent Ba(1) and one Re(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Re(1) atom. In the fourth H site, H(4) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Re(1) atom. is represented by the CIF card [CIF]
data_BaReH9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.376
_cell_length_b   5.376
_cell_length_c   9.366
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   122.065
_symmetry_Int_Tables_number   1
_cell_volume   229.401
_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  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Re  Re2  1  0.316  0.684  0.750  1.0
  Re  Re3  1  0.684  0.316  0.250  1.0
  H  H4  1  0.389  0.611  0.585  1.0
  H  H5  1  0.611  0.389  0.415  1.0
  H  H6  1  0.389  0.611  0.915  1.0
  H  H7  1  0.611  0.389  0.085  1.0
  H  H8  1  0.493  0.993  0.852  1.0
  H  H9  1  0.993  0.493  0.148  1.0
  H  H10  1  0.493  0.993  0.648  1.0
  H  H11  1  0.993  0.493  0.352  1.0
  H  H12  1  0.507  0.007  0.148  1.0
  H  H13  1  0.007  0.507  0.852  1.0
  H  H14  1  0.507  0.007  0.352  1.0
  H  H15  1  0.007  0.507  0.648  1.0
  H  H16  1  0.669  0.759  0.750  1.0
  H  H17  1  0.759  0.669  0.250  1.0
  H  H18  1  0.331  0.241  0.250  1.0
  H  H19  1  0.241  0.331  0.750  1.0
  H  H20  1  0.138  0.862  0.750  1.0
  H  H21  1  0.862  0.138  0.250  1.0
[/CIF]
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The material structure described by BaReH9 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 18-coordinate geometry to two equivalent H(4), four equivalent H(1), four equivalent H(3), and eight equivalent H(2) atoms. Re(1) is bonded in a 9-coordinate geometry to one H(4), two equivalent H(1), two equivalent H(3), and four equivalent H(2) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one Re(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to two equivalent Ba(1) and one Re(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Re(1) atom. In the fourth H site, H(4) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Re(1) atom. is represented by the CIF card [CIF]
data_BaReH9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.376
_cell_length_b   5.376
_cell_length_c   9.366
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   122.065
_symmetry_Int_Tables_number   1
_cell_volume   229.401
_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  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Re  Re2  1  0.316  0.684  0.750  1.0
  Re  Re3  1  0.684  0.316  0.250  1.0
  H  H4  1  0.389  0.611  0.585  1.0
  H  H5  1  0.611  0.389  0.415  1.0
  H  H6  1  0.389  0.611  0.915  1.0
  H  H7  1  0.611  0.389  0.085  1.0
  H  H8  1  0.493  0.993  0.852  1.0
  H  H9  1  0.993  0.493  0.148  1.0
  H  H10  1  0.493  0.993  0.648  1.0
  H  H11  1  0.993  0.493  0.352  1.0
  H  H12  1  0.507  0.007  0.148  1.0
  H  H13  1  0.007  0.507  0.852  1.0
  H  H14  1  0.507  0.007  0.352  1.0
  H  H15  1  0.007  0.507  0.648  1.0
  H  H16  1  0.669  0.759  0.750  1.0
  H  H17  1  0.759  0.669  0.250  1.0
  H  H18  1  0.331  0.241  0.250  1.0
  H  H19  1  0.241  0.331  0.750  1.0
  H  H20  1  0.138  0.862  0.750  1.0
  H  H21  1  0.862  0.138  0.250  1.0
[/CIF]
.