The material described by BaReH7 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent H(3), two equivalent H(4), two equivalent H(5), and four equivalent H(2) atoms. Re(1) is bonded in a 8-coordinate geometry to one H(1), one H(5), two equivalent H(2), two equivalent H(3), and two equivalent H(4) atoms. There are five 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 3-coordinate 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 one Ba(1) and one Re(1) atom. In the fourth H site, H(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Re(1) atoms. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Re(1) atom. is represented by the CIF file [CIF]
data_BaReH7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.701
_cell_length_b   5.061
_cell_length_c   9.995
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   74.395
_symmetry_Int_Tables_number   1
_cell_volume   180.302
_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  0.000  0.000  0.500  1.0
  Re  Re2  1  0.621  0.572  0.250  1.0
  Re  Re3  1  0.379  0.428  0.750  1.0
  H  H4  1  0.541  0.925  0.250  1.0
  H  H5  1  0.459  0.075  0.750  1.0
  H  H6  1  0.678  0.613  0.421  1.0
  H  H7  1  0.322  0.387  0.921  1.0
  H  H8  1  0.322  0.387  0.579  1.0
  H  H9  1  0.678  0.613  0.079  1.0
  H  H10  1  0.432  0.370  0.343  1.0
  H  H11  1  0.568  0.630  0.843  1.0
  H  H12  1  0.568  0.630  0.657  1.0
  H  H13  1  0.432  0.370  0.157  1.0
  H  H14  1  0.121  0.704  0.250  1.0
  H  H15  1  0.879  0.296  0.750  1.0
  H  H16  1  0.916  0.250  0.250  1.0
  H  H17  1  0.084  0.750  0.750  1.0
[/CIF]
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The material described by BaReH7 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent H(3), two equivalent H(4), two equivalent H(5), and four equivalent H(2) atoms. Re(1) is bonded in a 8-coordinate geometry to one H(1), one H(5), two equivalent H(2), two equivalent H(3), and two equivalent H(4) atoms. There are five 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 3-coordinate 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 one Ba(1) and one Re(1) atom. In the fourth H site, H(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Re(1) atoms. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Re(1) atom. is represented by the CIF file [CIF]
data_BaReH7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.701
_cell_length_b   5.061
_cell_length_c   9.995
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   74.395
_symmetry_Int_Tables_number   1
_cell_volume   180.302
_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  0.000  0.000  0.500  1.0
  Re  Re2  1  0.621  0.572  0.250  1.0
  Re  Re3  1  0.379  0.428  0.750  1.0
  H  H4  1  0.541  0.925  0.250  1.0
  H  H5  1  0.459  0.075  0.750  1.0
  H  H6  1  0.678  0.613  0.421  1.0
  H  H7  1  0.322  0.387  0.921  1.0
  H  H8  1  0.322  0.387  0.579  1.0
  H  H9  1  0.678  0.613  0.079  1.0
  H  H10  1  0.432  0.370  0.343  1.0
  H  H11  1  0.568  0.630  0.843  1.0
  H  H12  1  0.568  0.630  0.657  1.0
  H  H13  1  0.432  0.370  0.157  1.0
  H  H14  1  0.121  0.704  0.250  1.0
  H  H15  1  0.879  0.296  0.750  1.0
  H  H16  1  0.916  0.250  0.250  1.0
  H  H17  1  0.084  0.750  0.750  1.0
[/CIF]
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