The material described by Cs2LiBr3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a body-centered cubic geometry to eight equivalent Br(1) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to four equivalent Br(1) and four equivalent Br(2) atoms. Li(1) is bonded to two equivalent Br(1) and two equivalent Br(2) atoms to form corner-sharing LiBr4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to two equivalent Cs(2), four equivalent Cs(1), and one Li(1) atom. In the second Br site, Br(2) is bonded in a distorted bent 120 degrees geometry to four equivalent Cs(2) and two equivalent Li(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2LiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.386
_cell_length_b   12.386
_cell_length_c   8.119
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   159.309
_symmetry_Int_Tables_number   1
_cell_volume   440.055
_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  0.495  0.505  0.250  1.0
  Cs  Cs1  1  0.323  0.677  0.750  1.0
  Cs  Cs2  1  0.677  0.323  0.250  1.0
  Cs  Cs3  1  0.505  0.495  0.750  1.0
  Li  Li4  1  0.851  0.149  0.250  1.0
  Li  Li5  1  0.149  0.851  0.750  1.0
  Br  Br6  1  0.912  0.088  0.502  1.0
  Br  Br7  1  0.912  0.088  0.998  1.0
  Br  Br8  1  0.296  0.704  0.250  1.0
  Br  Br9  1  0.704  0.296  0.750  1.0
  Br  Br10  1  0.088  0.912  0.002  1.0
  Br  Br11  1  0.088  0.912  0.498  1.0
[/CIF]
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The material described by Cs2LiBr3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a body-centered cubic geometry to eight equivalent Br(1) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to four equivalent Br(1) and four equivalent Br(2) atoms. Li(1) is bonded to two equivalent Br(1) and two equivalent Br(2) atoms to form corner-sharing LiBr4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to two equivalent Cs(2), four equivalent Cs(1), and one Li(1) atom. In the second Br site, Br(2) is bonded in a distorted bent 120 degrees geometry to four equivalent Cs(2) and two equivalent Li(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2LiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.386
_cell_length_b   12.386
_cell_length_c   8.119
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   159.309
_symmetry_Int_Tables_number   1
_cell_volume   440.055
_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  0.495  0.505  0.250  1.0
  Cs  Cs1  1  0.323  0.677  0.750  1.0
  Cs  Cs2  1  0.677  0.323  0.250  1.0
  Cs  Cs3  1  0.505  0.495  0.750  1.0
  Li  Li4  1  0.851  0.149  0.250  1.0
  Li  Li5  1  0.149  0.851  0.750  1.0
  Br  Br6  1  0.912  0.088  0.502  1.0
  Br  Br7  1  0.912  0.088  0.998  1.0
  Br  Br8  1  0.296  0.704  0.250  1.0
  Br  Br9  1  0.704  0.296  0.750  1.0
  Br  Br10  1  0.088  0.912  0.002  1.0
  Br  Br11  1  0.088  0.912  0.498  1.0
[/CIF]
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