The material described by Li2B2Se5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form LiSe5 square pyramids that share  a cornercorner with one Li(1)Se5 square pyramid, corners with eight equivalent B(1)Se4 tetrahedra, and edges with two equivalent Li(1)Se5 square pyramids. B(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form BSe4 tetrahedra that share corners with eight equivalent Li(1)Se5 square pyramids and corners with three equivalent B(1)Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Li(1) and two equivalent B(1) atoms to form corner-sharing SeLi2B2 tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Li(1) and two equivalent B(1) atoms to form a mixture of distorted edge and corner-sharing SeLi2B2 tetrahedra. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one B(1) atom. is represented by the CIF card [CIF]
data_Li2B2Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.319
_cell_length_b   5.976
_cell_length_c   12.061
_cell_angle_alpha   79.659
_cell_angle_beta   77.261
_cell_angle_gamma   63.573
_symmetry_Int_Tables_number   1
_cell_volume   333.408
_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
  Li  Li0  1  0.855  0.318  0.933  1.0
  Li  Li1  1  0.106  0.182  0.567  1.0
  Li  Li2  1  0.145  0.682  0.067  1.0
  Li  Li3  1  0.894  0.818  0.433  1.0
  B  B4  1  0.307  0.574  0.708  1.0
  B  B5  1  0.588  0.926  0.792  1.0
  B  B6  1  0.693  0.426  0.292  1.0
  B  B7  1  0.412  0.074  0.208  1.0
  Se  Se8  1  0.755  0.750  0.250  1.0
  Se  Se9  1  0.245  0.250  0.750  1.0
  Se  Se10  1  0.436  0.650  0.839  1.0
  Se  Se11  1  0.925  0.850  0.661  1.0
  Se  Se12  1  0.564  0.350  0.161  1.0
  Se  Se13  1  0.075  0.150  0.339  1.0
  Se  Se14  1  0.597  0.569  0.561  1.0
  Se  Se15  1  0.728  0.931  0.939  1.0
  Se  Se16  1  0.403  0.431  0.439  1.0
  Se  Se17  1  0.272  0.069  0.061  1.0
[/CIF]
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The material described by Li2B2Se5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form LiSe5 square pyramids that share  a cornercorner with one Li(1)Se5 square pyramid, corners with eight equivalent B(1)Se4 tetrahedra, and edges with two equivalent Li(1)Se5 square pyramids. B(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form BSe4 tetrahedra that share corners with eight equivalent Li(1)Se5 square pyramids and corners with three equivalent B(1)Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Li(1) and two equivalent B(1) atoms to form corner-sharing SeLi2B2 tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Li(1) and two equivalent B(1) atoms to form a mixture of distorted edge and corner-sharing SeLi2B2 tetrahedra. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one B(1) atom. is represented by the CIF card [CIF]
data_Li2B2Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.319
_cell_length_b   5.976
_cell_length_c   12.061
_cell_angle_alpha   79.659
_cell_angle_beta   77.261
_cell_angle_gamma   63.573
_symmetry_Int_Tables_number   1
_cell_volume   333.408
_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
  Li  Li0  1  0.855  0.318  0.933  1.0
  Li  Li1  1  0.106  0.182  0.567  1.0
  Li  Li2  1  0.145  0.682  0.067  1.0
  Li  Li3  1  0.894  0.818  0.433  1.0
  B  B4  1  0.307  0.574  0.708  1.0
  B  B5  1  0.588  0.926  0.792  1.0
  B  B6  1  0.693  0.426  0.292  1.0
  B  B7  1  0.412  0.074  0.208  1.0
  Se  Se8  1  0.755  0.750  0.250  1.0
  Se  Se9  1  0.245  0.250  0.750  1.0
  Se  Se10  1  0.436  0.650  0.839  1.0
  Se  Se11  1  0.925  0.850  0.661  1.0
  Se  Se12  1  0.564  0.350  0.161  1.0
  Se  Se13  1  0.075  0.150  0.339  1.0
  Se  Se14  1  0.597  0.569  0.561  1.0
  Se  Se15  1  0.728  0.931  0.939  1.0
  Se  Se16  1  0.403  0.431  0.439  1.0
  Se  Se17  1  0.272  0.069  0.061  1.0
[/CIF]
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