The material described by Ba2CuH6 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded to four equivalent H(1), four equivalent H(2), and four equivalent H(3) atoms to form a mixture of distorted face, corner, and edge-sharing BaH12 cuboctahedra. Cu(1) is bonded in a square co-planar geometry to two equivalent H(2) and two equivalent H(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing HBa4 tetrahedra. In the second H site, H(2) is bonded in a single-bond geometry to four equivalent Ba(1) and one Cu(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2CuH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.889
_cell_length_b   7.889
_cell_length_c   5.856
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   136.411
_symmetry_Int_Tables_number   1
_cell_volume   251.293
_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  0.358  0.642  0.000  1.0
  Ba  Ba1  1  0.858  0.142  0.500  1.0
  Ba  Ba2  1  0.642  0.358  0.000  1.0
  Ba  Ba3  1  0.142  0.858  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  H  H6  1  0.000  0.500  0.250  1.0
  H  H7  1  0.500  1.000  0.750  1.0
  H  H8  1  1.000  0.500  0.750  1.0
  H  H9  1  0.500  0.000  0.250  1.0
  H  H10  1  0.109  0.891  0.000  1.0
  H  H11  1  0.609  0.391  0.500  1.0
  H  H12  1  0.891  0.109  0.000  1.0
  H  H13  1  0.391  0.609  0.500  1.0
  H  H14  1  0.792  0.792  0.207  1.0
  H  H15  1  0.208  0.208  0.793  1.0
  H  H16  1  0.708  0.708  0.707  1.0
  H  H17  1  0.292  0.292  0.293  1.0
[/CIF]
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The material described by Ba2CuH6 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded to four equivalent H(1), four equivalent H(2), and four equivalent H(3) atoms to form a mixture of distorted face, corner, and edge-sharing BaH12 cuboctahedra. Cu(1) is bonded in a square co-planar geometry to two equivalent H(2) and two equivalent H(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing HBa4 tetrahedra. In the second H site, H(2) is bonded in a single-bond geometry to four equivalent Ba(1) and one Cu(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2CuH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.889
_cell_length_b   7.889
_cell_length_c   5.856
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   136.411
_symmetry_Int_Tables_number   1
_cell_volume   251.293
_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  0.358  0.642  0.000  1.0
  Ba  Ba1  1  0.858  0.142  0.500  1.0
  Ba  Ba2  1  0.642  0.358  0.000  1.0
  Ba  Ba3  1  0.142  0.858  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  H  H6  1  0.000  0.500  0.250  1.0
  H  H7  1  0.500  1.000  0.750  1.0
  H  H8  1  1.000  0.500  0.750  1.0
  H  H9  1  0.500  0.000  0.250  1.0
  H  H10  1  0.109  0.891  0.000  1.0
  H  H11  1  0.609  0.391  0.500  1.0
  H  H12  1  0.891  0.109  0.000  1.0
  H  H13  1  0.391  0.609  0.500  1.0
  H  H14  1  0.792  0.792  0.207  1.0
  H  H15  1  0.208  0.208  0.793  1.0
  H  H16  1  0.708  0.708  0.707  1.0
  H  H17  1  0.292  0.292  0.293  1.0
[/CIF]
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