The crystal structure described by CsLi5(BO3)2 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 18-coordinate geometry to two equivalent Li(3), four equivalent Li(1), two equivalent B(1), two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Cs(1), one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiCs2O4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)Cs2O4 tetrahedra,  an edgeedge with one Li(1)Cs2O4 tetrahedra, edges with two equivalent Li(2)O4 tetrahedra, and  a faceface with one Li(1)Cs2O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)Cs2O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Li(1)Cs2O4 tetrahedra. In the third Li site, Li(3) is bonded in a distorted square co-planar geometry to two equivalent Cs(1), two equivalent O(1), and two equivalent O(2) atoms. B(1) is bonded in a trigonal planar geometry to one Cs(1), one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Li(1), one Li(2), one Li(3), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Cs(1), one Li(1), one Li(3), two equivalent Li(2), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Li(2), two equivalent Li(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsLi5(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.631
_cell_length_b   7.631
_cell_length_c   8.180
_cell_angle_alpha   58.071
_cell_angle_beta   58.071
_cell_angle_gamma   77.487
_symmetry_Int_Tables_number   1
_cell_volume   341.790
_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
  Cs  Cs0  1  0.692  0.308  0.750  1.0
  Cs  Cs1  1  0.308  0.692  0.250  1.0
  Li  Li2  1  0.530  0.266  0.229  1.0
  Li  Li3  1  0.704  0.071  0.460  1.0
  Li  Li4  1  0.470  0.734  0.771  1.0
  Li  Li5  1  0.734  0.470  0.271  1.0
  Li  Li6  1  0.000  0.000  0.000  1.0
  Li  Li7  1  0.296  0.929  0.540  1.0
  Li  Li8  1  0.266  0.530  0.729  1.0
  Li  Li9  1  0.071  0.704  0.960  1.0
  Li  Li10  1  0.000  0.000  0.500  1.0
  Li  Li11  1  0.929  0.296  0.040  1.0
  B  B12  1  0.831  0.688  0.811  1.0
  B  B13  1  0.688  0.831  0.311  1.0
  B  B14  1  0.169  0.312  0.189  1.0
  B  B15  1  0.312  0.169  0.689  1.0
  O  O16  1  0.167  0.270  0.798  1.0
  O  O17  1  0.044  0.735  0.716  1.0
  O  O18  1  0.956  0.265  0.284  1.0
  O  O19  1  0.270  0.167  0.298  1.0
  O  O20  1  0.735  0.044  0.216  1.0
  O  O21  1  0.265  0.956  0.784  1.0
  O  O22  1  0.505  0.731  0.507  1.0
  O  O23  1  0.833  0.730  0.202  1.0
  O  O24  1  0.731  0.505  0.007  1.0
  O  O25  1  0.269  0.495  0.993  1.0
  O  O26  1  0.495  0.269  0.493  1.0
  O  O27  1  0.730  0.833  0.702  1.0
[/CIF]
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The crystal structure described by CsLi5(BO3)2 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 18-coordinate geometry to two equivalent Li(3), four equivalent Li(1), two equivalent B(1), two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Cs(1), one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiCs2O4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)Cs2O4 tetrahedra,  an edgeedge with one Li(1)Cs2O4 tetrahedra, edges with two equivalent Li(2)O4 tetrahedra, and  a faceface with one Li(1)Cs2O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)Cs2O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Li(1)Cs2O4 tetrahedra. In the third Li site, Li(3) is bonded in a distorted square co-planar geometry to two equivalent Cs(1), two equivalent O(1), and two equivalent O(2) atoms. B(1) is bonded in a trigonal planar geometry to one Cs(1), one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Li(1), one Li(2), one Li(3), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Cs(1), one Li(1), one Li(3), two equivalent Li(2), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Li(2), two equivalent Li(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsLi5(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.631
_cell_length_b   7.631
_cell_length_c   8.180
_cell_angle_alpha   58.071
_cell_angle_beta   58.071
_cell_angle_gamma   77.487
_symmetry_Int_Tables_number   1
_cell_volume   341.790
_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
  Cs  Cs0  1  0.692  0.308  0.750  1.0
  Cs  Cs1  1  0.308  0.692  0.250  1.0
  Li  Li2  1  0.530  0.266  0.229  1.0
  Li  Li3  1  0.704  0.071  0.460  1.0
  Li  Li4  1  0.470  0.734  0.771  1.0
  Li  Li5  1  0.734  0.470  0.271  1.0
  Li  Li6  1  0.000  0.000  0.000  1.0
  Li  Li7  1  0.296  0.929  0.540  1.0
  Li  Li8  1  0.266  0.530  0.729  1.0
  Li  Li9  1  0.071  0.704  0.960  1.0
  Li  Li10  1  0.000  0.000  0.500  1.0
  Li  Li11  1  0.929  0.296  0.040  1.0
  B  B12  1  0.831  0.688  0.811  1.0
  B  B13  1  0.688  0.831  0.311  1.0
  B  B14  1  0.169  0.312  0.189  1.0
  B  B15  1  0.312  0.169  0.689  1.0
  O  O16  1  0.167  0.270  0.798  1.0
  O  O17  1  0.044  0.735  0.716  1.0
  O  O18  1  0.956  0.265  0.284  1.0
  O  O19  1  0.270  0.167  0.298  1.0
  O  O20  1  0.735  0.044  0.216  1.0
  O  O21  1  0.265  0.956  0.784  1.0
  O  O22  1  0.505  0.731  0.507  1.0
  O  O23  1  0.833  0.730  0.202  1.0
  O  O24  1  0.731  0.505  0.007  1.0
  O  O25  1  0.269  0.495  0.993  1.0
  O  O26  1  0.495  0.269  0.493  1.0
  O  O27  1  0.730  0.833  0.702  1.0
[/CIF]
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