The material structure described by Cs2Li2TiO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Ti(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Ti(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Ti(1)O4 tetrahedra, corners with three equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Ti(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. Ti(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form TiO4 tetrahedra that share corners with two equivalent Li(1)O4 trigonal pyramids, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Li(1), one Li(2), and one Ti(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Li(2), two equivalent Li(1), and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1), four equivalent Cs(2), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Li(1), two equivalent Li(2), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Li2TiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.785
_cell_length_b   5.893
_cell_length_c   9.415
_cell_angle_alpha   83.668
_cell_angle_beta   74.388
_cell_angle_gamma   86.624
_symmetry_Int_Tables_number   1
_cell_volume   307.121
_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  0.472  0.853  0.716  1.0
  Cs  Cs1  1  0.528  0.147  0.284  1.0
  Cs  Cs2  1  0.783  0.726  0.015  1.0
  Cs  Cs3  1  0.217  0.274  0.985  1.0
  Li  Li4  1  0.926  0.179  0.442  1.0
  Li  Li5  1  0.074  0.821  0.558  1.0
  Li  Li6  1  0.692  0.584  0.426  1.0
  Li  Li7  1  0.308  0.416  0.574  1.0
  Ti  Ti8  1  0.138  0.681  0.291  1.0
  Ti  Ti9  1  0.862  0.319  0.709  1.0
  O  O10  1  0.025  0.575  0.708  1.0
  O  O11  1  0.975  0.425  0.292  1.0
  O  O12  1  0.901  0.862  0.404  1.0
  O  O13  1  0.099  0.138  0.596  1.0
  O  O14  1  0.259  0.795  0.103  1.0
  O  O15  1  0.741  0.205  0.897  1.0
  O  O16  1  0.369  0.639  0.397  1.0
  O  O17  1  0.631  0.361  0.603  1.0
[/CIF]
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The material structure described by Cs2Li2TiO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Ti(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Ti(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Ti(1)O4 tetrahedra, corners with three equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Ti(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. Ti(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form TiO4 tetrahedra that share corners with two equivalent Li(1)O4 trigonal pyramids, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Li(1), one Li(2), and one Ti(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Li(2), two equivalent Li(1), and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1), four equivalent Cs(2), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Li(1), two equivalent Li(2), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Li2TiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.785
_cell_length_b   5.893
_cell_length_c   9.415
_cell_angle_alpha   83.668
_cell_angle_beta   74.388
_cell_angle_gamma   86.624
_symmetry_Int_Tables_number   1
_cell_volume   307.121
_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  0.472  0.853  0.716  1.0
  Cs  Cs1  1  0.528  0.147  0.284  1.0
  Cs  Cs2  1  0.783  0.726  0.015  1.0
  Cs  Cs3  1  0.217  0.274  0.985  1.0
  Li  Li4  1  0.926  0.179  0.442  1.0
  Li  Li5  1  0.074  0.821  0.558  1.0
  Li  Li6  1  0.692  0.584  0.426  1.0
  Li  Li7  1  0.308  0.416  0.574  1.0
  Ti  Ti8  1  0.138  0.681  0.291  1.0
  Ti  Ti9  1  0.862  0.319  0.709  1.0
  O  O10  1  0.025  0.575  0.708  1.0
  O  O11  1  0.975  0.425  0.292  1.0
  O  O12  1  0.901  0.862  0.404  1.0
  O  O13  1  0.099  0.138  0.596  1.0
  O  O14  1  0.259  0.795  0.103  1.0
  O  O15  1  0.741  0.205  0.897  1.0
  O  O16  1  0.369  0.639  0.397  1.0
  O  O17  1  0.631  0.361  0.603  1.0
[/CIF]
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