The material described by LiCsSO4 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 11-coordinate geometry to two equivalent O(4), three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to three equivalent Cs(1), one Li(1), and one S(1) atom. In the second O site, O(2) is bonded in a linear geometry to three equivalent Cs(1), one Li(1), and one S(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to three equivalent Cs(1), one Li(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Li(1), and one S(1) atom. is represented by the CIF file [CIF]
data_CsLiSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.160
_cell_length_b   5.499
_cell_length_c   10.948
_cell_angle_alpha   60.107
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   478.055
_cell_formula_units_Z   4
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  0.500  0.958  0.785  1.0
  Cs  Cs1  1  0.000  0.042  0.715  1.0
  Cs  Cs2  1  0.500  0.042  0.215  1.0
  Cs  Cs3  1  1.000  0.958  0.285  1.0
  Li  Li4  1  0.825  0.340  0.914  1.0
  Li  Li5  1  0.325  0.660  0.586  1.0
  Li  Li6  1  0.175  0.660  0.086  1.0
  Li  Li7  1  0.675  0.340  0.414  1.0
  S  S8  1  0.700  0.671  0.583  1.0
  S  S9  1  0.200  0.329  0.917  1.0
  S  S10  1  0.300  0.329  0.417  1.0
  S  S11  1  0.800  0.671  0.083  1.0
  O  O12  1  0.755  0.465  0.542  1.0
  O  O13  1  0.255  0.535  0.958  1.0
  O  O14  1  0.245  0.535  0.458  1.0
  O  O15  1  0.745  0.465  0.042  1.0
  O  O16  1  0.962  0.655  0.094  1.0
  O  O17  1  0.462  0.345  0.406  1.0
  O  O18  1  0.038  0.345  0.906  1.0
  O  O19  1  0.538  0.655  0.594  1.0
  O  O20  1  0.754  0.960  0.973  1.0
  O  O21  1  0.254  0.040  0.527  1.0
  O  O22  1  0.246  0.040  0.027  1.0
  O  O23  1  0.746  0.960  0.473  1.0
  O  O24  1  0.736  0.606  0.221  1.0
  O  O25  1  0.236  0.394  0.279  1.0
  O  O26  1  0.264  0.394  0.779  1.0
  O  O27  1  0.764  0.606  0.721  1.0
[/CIF]
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The material described by LiCsSO4 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 11-coordinate geometry to two equivalent O(4), three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to three equivalent Cs(1), one Li(1), and one S(1) atom. In the second O site, O(2) is bonded in a linear geometry to three equivalent Cs(1), one Li(1), and one S(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to three equivalent Cs(1), one Li(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Li(1), and one S(1) atom. is represented by the CIF file [CIF]
data_CsLiSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.160
_cell_length_b   5.499
_cell_length_c   10.948
_cell_angle_alpha   60.107
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   478.055
_cell_formula_units_Z   4
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  0.500  0.958  0.785  1.0
  Cs  Cs1  1  0.000  0.042  0.715  1.0
  Cs  Cs2  1  0.500  0.042  0.215  1.0
  Cs  Cs3  1  1.000  0.958  0.285  1.0
  Li  Li4  1  0.825  0.340  0.914  1.0
  Li  Li5  1  0.325  0.660  0.586  1.0
  Li  Li6  1  0.175  0.660  0.086  1.0
  Li  Li7  1  0.675  0.340  0.414  1.0
  S  S8  1  0.700  0.671  0.583  1.0
  S  S9  1  0.200  0.329  0.917  1.0
  S  S10  1  0.300  0.329  0.417  1.0
  S  S11  1  0.800  0.671  0.083  1.0
  O  O12  1  0.755  0.465  0.542  1.0
  O  O13  1  0.255  0.535  0.958  1.0
  O  O14  1  0.245  0.535  0.458  1.0
  O  O15  1  0.745  0.465  0.042  1.0
  O  O16  1  0.962  0.655  0.094  1.0
  O  O17  1  0.462  0.345  0.406  1.0
  O  O18  1  0.038  0.345  0.906  1.0
  O  O19  1  0.538  0.655  0.594  1.0
  O  O20  1  0.754  0.960  0.973  1.0
  O  O21  1  0.254  0.040  0.527  1.0
  O  O22  1  0.246  0.040  0.027  1.0
  O  O23  1  0.746  0.960  0.473  1.0
  O  O24  1  0.736  0.606  0.221  1.0
  O  O25  1  0.236  0.394  0.279  1.0
  O  O26  1  0.264  0.394  0.779  1.0
  O  O27  1  0.764  0.606  0.721  1.0
[/CIF]
.