The crystal structure described by Cs3LiBr4 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to two equivalent Br(2) and four equivalent Br(1) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one Br(3), two equivalent Br(2), and three equivalent Br(1) atoms. Li(1) is bonded to two equivalent Br(1) and two equivalent Br(3) atoms to form corner-sharing LiBr4 tetrahedra. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), and one Li(1) atom. In the second Br site, Br(2) is bonded to two equivalent Cs(1) and four equivalent Cs(2) atoms to form face-sharing BrCs6 octahedra. In the third Br site, Br(3) is bonded in a 4-coordinate geometry to two equivalent Cs(2) and two equivalent Li(1) atoms. is represented by the CIF card [CIF]
data_Cs3LiBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.350
_cell_length_b   9.192
_cell_length_c   9.192
_cell_angle_alpha   100.833
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   692.933
_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  0.750  0.714  0.286  1.0
  Cs  Cs1  1  0.250  0.286  0.714  1.0
  Cs  Cs2  1  0.268  0.347  0.200  1.0
  Cs  Cs3  1  0.732  0.200  0.347  1.0
  Cs  Cs4  1  0.768  0.653  0.800  1.0
  Cs  Cs5  1  0.232  0.800  0.653  1.0
  Li  Li6  1  0.750  0.105  0.895  1.0
  Li  Li7  1  0.250  0.895  0.105  1.0
  Br  Br8  1  0.353  0.999  0.368  1.0
  Br  Br9  1  0.647  0.368  0.999  1.0
  Br  Br10  1  0.853  0.001  0.632  1.0
  Br  Br11  1  0.147  0.632  0.001  1.0
  Br  Br12  1  0.500  0.510  0.510  1.0
  Br  Br13  1  0.000  0.490  0.490  1.0
  Br  Br14  1  0.500  0.952  0.952  1.0
  Br  Br15  1  0.000  0.048  0.048  1.0
[/CIF]
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The crystal structure described by Cs3LiBr4 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to two equivalent Br(2) and four equivalent Br(1) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one Br(3), two equivalent Br(2), and three equivalent Br(1) atoms. Li(1) is bonded to two equivalent Br(1) and two equivalent Br(3) atoms to form corner-sharing LiBr4 tetrahedra. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), and one Li(1) atom. In the second Br site, Br(2) is bonded to two equivalent Cs(1) and four equivalent Cs(2) atoms to form face-sharing BrCs6 octahedra. In the third Br site, Br(3) is bonded in a 4-coordinate geometry to two equivalent Cs(2) and two equivalent Li(1) atoms. is represented by the CIF card [CIF]
data_Cs3LiBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.350
_cell_length_b   9.192
_cell_length_c   9.192
_cell_angle_alpha   100.833
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   692.933
_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  0.750  0.714  0.286  1.0
  Cs  Cs1  1  0.250  0.286  0.714  1.0
  Cs  Cs2  1  0.268  0.347  0.200  1.0
  Cs  Cs3  1  0.732  0.200  0.347  1.0
  Cs  Cs4  1  0.768  0.653  0.800  1.0
  Cs  Cs5  1  0.232  0.800  0.653  1.0
  Li  Li6  1  0.750  0.105  0.895  1.0
  Li  Li7  1  0.250  0.895  0.105  1.0
  Br  Br8  1  0.353  0.999  0.368  1.0
  Br  Br9  1  0.647  0.368  0.999  1.0
  Br  Br10  1  0.853  0.001  0.632  1.0
  Br  Br11  1  0.147  0.632  0.001  1.0
  Br  Br12  1  0.500  0.510  0.510  1.0
  Br  Br13  1  0.000  0.490  0.490  1.0
  Br  Br14  1  0.500  0.952  0.952  1.0
  Br  Br15  1  0.000  0.048  0.048  1.0
[/CIF]
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