The compound 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(3), two equivalent H(1), three equivalent H(2), and one O(2) atom. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to three equivalent Cs(1) and one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Cs(1) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Li(1) and one H(1) atom. In the second O site, O(2) is bonded in a 1-coordinate 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 Li(1) and one H(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsLi2(HO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.825
_cell_length_b   5.274
_cell_length_c   6.784
_cell_angle_alpha   90.000
_cell_angle_beta   108.403
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.692
_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  0.146  0.250  0.267  1.0
  Cs  Cs1  1  0.854  0.750  0.733  1.0
  Li  Li2  1  0.646  0.502  0.172  1.0
  Li  Li3  1  0.354  0.002  0.828  1.0
  Li  Li4  1  0.354  0.498  0.828  1.0
  Li  Li5  1  0.646  0.998  0.172  1.0
  H  H6  1  0.696  0.250  0.875  1.0
  H  H7  1  0.304  0.750  0.125  1.0
  H  H8  1  0.030  0.250  0.671  1.0
  H  H9  1  0.970  0.750  0.329  1.0
  H  H10  1  0.629  0.250  0.503  1.0
  H  H11  1  0.371  0.750  0.497  1.0
  O  O12  1  0.585  0.250  0.935  1.0
  O  O13  1  0.415  0.750  0.065  1.0
  O  O14  1  0.131  0.250  0.809  1.0
  O  O15  1  0.869  0.750  0.191  1.0
  O  O16  1  0.684  0.250  0.388  1.0
  O  O17  1  0.316  0.750  0.612  1.0
[/CIF]
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The compound 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(3), two equivalent H(1), three equivalent H(2), and one O(2) atom. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to three equivalent Cs(1) and one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Cs(1) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Li(1) and one H(1) atom. In the second O site, O(2) is bonded in a 1-coordinate 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 Li(1) and one H(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsLi2(HO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.825
_cell_length_b   5.274
_cell_length_c   6.784
_cell_angle_alpha   90.000
_cell_angle_beta   108.403
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.692
_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  0.146  0.250  0.267  1.0
  Cs  Cs1  1  0.854  0.750  0.733  1.0
  Li  Li2  1  0.646  0.502  0.172  1.0
  Li  Li3  1  0.354  0.002  0.828  1.0
  Li  Li4  1  0.354  0.498  0.828  1.0
  Li  Li5  1  0.646  0.998  0.172  1.0
  H  H6  1  0.696  0.250  0.875  1.0
  H  H7  1  0.304  0.750  0.125  1.0
  H  H8  1  0.030  0.250  0.671  1.0
  H  H9  1  0.970  0.750  0.329  1.0
  H  H10  1  0.629  0.250  0.503  1.0
  H  H11  1  0.371  0.750  0.497  1.0
  O  O12  1  0.585  0.250  0.935  1.0
  O  O13  1  0.415  0.750  0.065  1.0
  O  O14  1  0.131  0.250  0.809  1.0
  O  O15  1  0.869  0.750  0.191  1.0
  O  O16  1  0.684  0.250  0.388  1.0
  O  O17  1  0.316  0.750  0.612  1.0
[/CIF]
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