The crystal structure described by LiGaBr3 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Br(1), two equivalent Br(3), and two equivalent Br(4) atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles range from 40-46°. In the second Li site, Li(2) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a distorted trigonal non-coplanar geometry to one Br(2) and two equivalent Br(3) atoms. In the second Ga site, Ga(2) is bonded in a distorted trigonal non-coplanar geometry to one Br(4) and two equivalent Br(1) atoms. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one Ga(2) atom. In the second Br site, Br(2) is bonded in a trigonal non-coplanar geometry to two equivalent Li(2) and one Ga(1) atom. In the third Br site, Br(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Ga(1) atom. In the fourth Br site, Br(4) is bonded in a T-shaped geometry to two equivalent Li(1) and one Ga(2) atom. is represented by the CIF card [CIF]
data_LiGaBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.590
_cell_length_b   7.987
_cell_length_c   10.437
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.488
_symmetry_Int_Tables_number   1
_cell_volume   548.321
_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
  Li  Li0  1  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Ga  Ga4  1  0.973  0.961  0.250  1.0
  Ga  Ga5  1  0.135  0.757  0.750  1.0
  Ga  Ga6  1  0.027  0.039  0.750  1.0
  Ga  Ga7  1  0.865  0.243  0.250  1.0
  Br  Br8  1  0.337  0.685  0.569  1.0
  Br  Br9  1  0.663  0.315  0.431  1.0
  Br  Br10  1  0.337  0.685  0.931  1.0
  Br  Br11  1  0.667  0.068  0.750  1.0
  Br  Br12  1  0.827  0.810  0.069  1.0
  Br  Br13  1  0.173  0.190  0.569  1.0
  Br  Br14  1  0.173  0.190  0.931  1.0
  Br  Br15  1  0.827  0.810  0.431  1.0
  Br  Br16  1  0.663  0.315  0.069  1.0
  Br  Br17  1  0.867  0.539  0.750  1.0
  Br  Br18  1  0.133  0.461  0.250  1.0
  Br  Br19  1  0.333  0.932  0.250  1.0
[/CIF]
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The crystal structure described by LiGaBr3 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Br(1), two equivalent Br(3), and two equivalent Br(4) atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles range from 40-46°. In the second Li site, Li(2) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a distorted trigonal non-coplanar geometry to one Br(2) and two equivalent Br(3) atoms. In the second Ga site, Ga(2) is bonded in a distorted trigonal non-coplanar geometry to one Br(4) and two equivalent Br(1) atoms. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one Ga(2) atom. In the second Br site, Br(2) is bonded in a trigonal non-coplanar geometry to two equivalent Li(2) and one Ga(1) atom. In the third Br site, Br(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Ga(1) atom. In the fourth Br site, Br(4) is bonded in a T-shaped geometry to two equivalent Li(1) and one Ga(2) atom. is represented by the CIF card [CIF]
data_LiGaBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.590
_cell_length_b   7.987
_cell_length_c   10.437
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.488
_symmetry_Int_Tables_number   1
_cell_volume   548.321
_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
  Li  Li0  1  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Ga  Ga4  1  0.973  0.961  0.250  1.0
  Ga  Ga5  1  0.135  0.757  0.750  1.0
  Ga  Ga6  1  0.027  0.039  0.750  1.0
  Ga  Ga7  1  0.865  0.243  0.250  1.0
  Br  Br8  1  0.337  0.685  0.569  1.0
  Br  Br9  1  0.663  0.315  0.431  1.0
  Br  Br10  1  0.337  0.685  0.931  1.0
  Br  Br11  1  0.667  0.068  0.750  1.0
  Br  Br12  1  0.827  0.810  0.069  1.0
  Br  Br13  1  0.173  0.190  0.569  1.0
  Br  Br14  1  0.173  0.190  0.931  1.0
  Br  Br15  1  0.827  0.810  0.431  1.0
  Br  Br16  1  0.663  0.315  0.069  1.0
  Br  Br17  1  0.867  0.539  0.750  1.0
  Br  Br18  1  0.133  0.461  0.250  1.0
  Br  Br19  1  0.333  0.932  0.250  1.0
[/CIF]
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