The material described by CsLi2(HO)3 crystallizes in the monoclinic P2_1/m space group. Cs(1) is bonded in a 7-coordinate geometry to one H(1), two equivalent H(3), one O(1), one O(2), and two equivalent O(3) atoms. Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Cs(1) and one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to two equivalent Cs(1) and one O(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cs(1), two equivalent Li(1), and one H(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Li(1), and one H(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cs(1), two equivalent Li(1), and one H(1) atom. is represented by the CIF file [CIF]
data_CsLi2(HO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.260
_cell_length_b   6.766
_cell_length_c   6.306
_cell_angle_alpha   114.092
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.815
_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  0.250  0.221  0.190  1.0
  Cs  Cs1  1  0.750  0.779  0.810  1.0
  Li  Li2  1  0.548  0.255  0.699  1.0
  Li  Li3  1  0.048  0.745  0.301  1.0
  Li  Li4  1  0.452  0.745  0.301  1.0
  Li  Li5  1  0.952  0.255  0.699  1.0
  H  H6  1  0.250  0.056  0.638  1.0
  H  H7  1  0.750  0.944  0.362  1.0
  H  H8  1  0.250  0.588  0.937  1.0
  H  H9  1  0.750  0.412  0.063  1.0
  H  H10  1  0.250  0.728  0.670  1.0
  H  H11  1  0.750  0.272  0.330  1.0
  O  O12  1  0.250  0.740  0.522  1.0
  O  O13  1  0.750  0.260  0.478  1.0
  O  O14  1  0.250  0.733  0.060  1.0
  O  O15  1  0.750  0.267  0.940  1.0
  O  O16  1  0.250  0.214  0.684  1.0
  O  O17  1  0.750  0.786  0.316  1.0
[/CIF]
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The material described by CsLi2(HO)3 crystallizes in the monoclinic P2_1/m space group. Cs(1) is bonded in a 7-coordinate geometry to one H(1), two equivalent H(3), one O(1), one O(2), and two equivalent O(3) atoms. Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Cs(1) and one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to two equivalent Cs(1) and one O(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cs(1), two equivalent Li(1), and one H(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Li(1), and one H(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cs(1), two equivalent Li(1), and one H(1) atom. is represented by the CIF file [CIF]
data_CsLi2(HO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.260
_cell_length_b   6.766
_cell_length_c   6.306
_cell_angle_alpha   114.092
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.815
_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  0.250  0.221  0.190  1.0
  Cs  Cs1  1  0.750  0.779  0.810  1.0
  Li  Li2  1  0.548  0.255  0.699  1.0
  Li  Li3  1  0.048  0.745  0.301  1.0
  Li  Li4  1  0.452  0.745  0.301  1.0
  Li  Li5  1  0.952  0.255  0.699  1.0
  H  H6  1  0.250  0.056  0.638  1.0
  H  H7  1  0.750  0.944  0.362  1.0
  H  H8  1  0.250  0.588  0.937  1.0
  H  H9  1  0.750  0.412  0.063  1.0
  H  H10  1  0.250  0.728  0.670  1.0
  H  H11  1  0.750  0.272  0.330  1.0
  O  O12  1  0.250  0.740  0.522  1.0
  O  O13  1  0.750  0.260  0.478  1.0
  O  O14  1  0.250  0.733  0.060  1.0
  O  O15  1  0.750  0.267  0.940  1.0
  O  O16  1  0.250  0.214  0.684  1.0
  O  O17  1  0.750  0.786  0.316  1.0
[/CIF]
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