The crystal structure described by LiCu2B2H8(O4Cl)2 crystallizes in the tetragonal P-4 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms to form distorted CuCl2O4 octahedra that share corners with two equivalent Cu(1)Cl2O4 octahedra, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. The corner-sharing octahedra are not tilted. There are two inequivalent B sites. In the first B site, B(1) is bonded to four equivalent O(2) atoms to form BO4 tetrahedra that share corners with four equivalent Cu(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second B site, B(2) is bonded to four equivalent O(1) atoms to form BO4 tetrahedra that share corners with four equivalent Cu(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Cu(1), one B(2), and one H(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one B(1), and one H(1) atom. Cl(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCu2B2H8(ClO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.398
_cell_length_b   6.419
_cell_length_c   6.418
_cell_angle_alpha   89.996
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.379
_cell_formula_units_Z   1
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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.635  0.000  0.500  1.0
  Cu  Cu2  1  0.365  0.500  1.000  1.0
  B  B3  1  0.500  0.500  0.500  1.0
  B  B4  1  0.500  0.000  0.000  1.0
  H  H5  1  0.760  0.648  0.324  1.0
  H  H6  1  0.760  0.352  0.676  1.0
  H  H7  1  0.316  0.170  0.777  1.0
  H  H8  1  0.316  0.830  0.223  1.0
  H  H9  1  0.240  0.324  0.353  1.0
  H  H10  1  0.240  0.676  0.647  1.0
  H  H11  1  0.684  0.778  0.830  1.0
  H  H12  1  0.684  0.222  0.170  1.0
  Cl  Cl13  1  0.149  1.000  0.500  1.0
  Cl  Cl14  1  0.851  0.500  1.000  1.0
  O  O15  1  0.665  0.069  0.172  1.0
  O  O16  1  0.665  0.931  0.828  1.0
  O  O17  1  0.344  0.555  0.682  1.0
  O  O18  1  0.344  0.445  0.318  1.0
  O  O19  1  0.335  0.172  0.930  1.0
  O  O20  1  0.335  0.828  0.070  1.0
  O  O21  1  0.656  0.682  0.445  1.0
  O  O22  1  0.656  0.318  0.555  1.0
[/CIF]
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The crystal structure described by LiCu2B2H8(O4Cl)2 crystallizes in the tetragonal P-4 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms to form distorted CuCl2O4 octahedra that share corners with two equivalent Cu(1)Cl2O4 octahedra, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. The corner-sharing octahedra are not tilted. There are two inequivalent B sites. In the first B site, B(1) is bonded to four equivalent O(2) atoms to form BO4 tetrahedra that share corners with four equivalent Cu(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second B site, B(2) is bonded to four equivalent O(1) atoms to form BO4 tetrahedra that share corners with four equivalent Cu(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Cu(1), one B(2), and one H(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one B(1), and one H(1) atom. Cl(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCu2B2H8(ClO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.398
_cell_length_b   6.419
_cell_length_c   6.418
_cell_angle_alpha   89.996
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.379
_cell_formula_units_Z   1
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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.635  0.000  0.500  1.0
  Cu  Cu2  1  0.365  0.500  1.000  1.0
  B  B3  1  0.500  0.500  0.500  1.0
  B  B4  1  0.500  0.000  0.000  1.0
  H  H5  1  0.760  0.648  0.324  1.0
  H  H6  1  0.760  0.352  0.676  1.0
  H  H7  1  0.316  0.170  0.777  1.0
  H  H8  1  0.316  0.830  0.223  1.0
  H  H9  1  0.240  0.324  0.353  1.0
  H  H10  1  0.240  0.676  0.647  1.0
  H  H11  1  0.684  0.778  0.830  1.0
  H  H12  1  0.684  0.222  0.170  1.0
  Cl  Cl13  1  0.149  1.000  0.500  1.0
  Cl  Cl14  1  0.851  0.500  1.000  1.0
  O  O15  1  0.665  0.069  0.172  1.0
  O  O16  1  0.665  0.931  0.828  1.0
  O  O17  1  0.344  0.555  0.682  1.0
  O  O18  1  0.344  0.445  0.318  1.0
  O  O19  1  0.335  0.172  0.930  1.0
  O  O20  1  0.335  0.828  0.070  1.0
  O  O21  1  0.656  0.682  0.445  1.0
  O  O22  1  0.656  0.318  0.555  1.0
[/CIF]
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