The material structure described by LiGaI3 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 I(2), two equivalent I(3), and two equivalent I(4) atoms to form LiI6 octahedra that share corners with two equivalent Li(1)I6 octahedra, corners with four equivalent Li(2)I6 octahedra, corners with two equivalent Ga(1)GaI3 tetrahedra, and edges with two equivalent Ga(2)GaI3 tetrahedra. The corner-sharing octahedral tilt angles range from 42-46°. In the second Li site, Li(2) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form LiI6 octahedra that share corners with two equivalent Li(2)I6 octahedra, corners with four equivalent Li(1)I6 octahedra, corners with two equivalent Ga(2)GaI3 tetrahedra, and corners with four equivalent Ga(1)GaI3 tetrahedra. The corner-sharing octahedral tilt angles range from 42-50°. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Ga(2), one I(1), and two equivalent I(3) atoms to form distorted GaGaI3 tetrahedra that share corners with two equivalent Li(1)I6 octahedra and corners with four equivalent Li(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 62-76°. In the second Ga site, Ga(2) is bonded to one Ga(1), one I(4), and two equivalent I(2) atoms to form distorted GaGaI3 tetrahedra that share corners with two equivalent Li(2)I6 octahedra and edges with two equivalent Li(1)I6 octahedra. The corner-sharing octahedral tilt angles are 79°. There are four inequivalent I sites. In the first I site, I(1) is bonded in a trigonal non-coplanar geometry to two equivalent Li(2) and one Ga(1) atom. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one Ga(2) atom. In the third I site, I(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Ga(1) atom. In the fourth I site, I(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Ga(2) atom. is represented by the CIF file [CIF]
data_LiGaI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.469
_cell_length_b   7.205
_cell_length_c   8.492
_cell_angle_alpha   87.903
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   701.237
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Ga  Ga4  1  0.250  0.032  0.969  1.0
  Ga  Ga5  1  0.750  0.868  0.760  1.0
  Ga  Ga6  1  0.750  0.968  0.031  1.0
  Ga  Ga7  1  0.250  0.132  0.240  1.0
  I  I8  1  0.750  0.327  0.065  1.0
  I  I9  1  0.570  0.665  0.684  1.0
  I  I10  1  0.070  0.335  0.316  1.0
  I  I11  1  0.430  0.335  0.316  1.0
  I  I12  1  0.071  0.177  0.814  1.0
  I  I13  1  0.571  0.823  0.186  1.0
  I  I14  1  0.929  0.823  0.186  1.0
  I  I15  1  0.429  0.177  0.814  1.0
  I  I16  1  0.250  0.673  0.935  1.0
  I  I17  1  0.750  0.139  0.547  1.0
  I  I18  1  0.250  0.861  0.453  1.0
  I  I19  1  0.930  0.665  0.684  1.0
[/CIF]
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The material structure described by LiGaI3 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 I(2), two equivalent I(3), and two equivalent I(4) atoms to form LiI6 octahedra that share corners with two equivalent Li(1)I6 octahedra, corners with four equivalent Li(2)I6 octahedra, corners with two equivalent Ga(1)GaI3 tetrahedra, and edges with two equivalent Ga(2)GaI3 tetrahedra. The corner-sharing octahedral tilt angles range from 42-46°. In the second Li site, Li(2) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form LiI6 octahedra that share corners with two equivalent Li(2)I6 octahedra, corners with four equivalent Li(1)I6 octahedra, corners with two equivalent Ga(2)GaI3 tetrahedra, and corners with four equivalent Ga(1)GaI3 tetrahedra. The corner-sharing octahedral tilt angles range from 42-50°. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Ga(2), one I(1), and two equivalent I(3) atoms to form distorted GaGaI3 tetrahedra that share corners with two equivalent Li(1)I6 octahedra and corners with four equivalent Li(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 62-76°. In the second Ga site, Ga(2) is bonded to one Ga(1), one I(4), and two equivalent I(2) atoms to form distorted GaGaI3 tetrahedra that share corners with two equivalent Li(2)I6 octahedra and edges with two equivalent Li(1)I6 octahedra. The corner-sharing octahedral tilt angles are 79°. There are four inequivalent I sites. In the first I site, I(1) is bonded in a trigonal non-coplanar geometry to two equivalent Li(2) and one Ga(1) atom. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one Ga(2) atom. In the third I site, I(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Ga(1) atom. In the fourth I site, I(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Ga(2) atom. is represented by the CIF file [CIF]
data_LiGaI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.469
_cell_length_b   7.205
_cell_length_c   8.492
_cell_angle_alpha   87.903
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   701.237
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Ga  Ga4  1  0.250  0.032  0.969  1.0
  Ga  Ga5  1  0.750  0.868  0.760  1.0
  Ga  Ga6  1  0.750  0.968  0.031  1.0
  Ga  Ga7  1  0.250  0.132  0.240  1.0
  I  I8  1  0.750  0.327  0.065  1.0
  I  I9  1  0.570  0.665  0.684  1.0
  I  I10  1  0.070  0.335  0.316  1.0
  I  I11  1  0.430  0.335  0.316  1.0
  I  I12  1  0.071  0.177  0.814  1.0
  I  I13  1  0.571  0.823  0.186  1.0
  I  I14  1  0.929  0.823  0.186  1.0
  I  I15  1  0.429  0.177  0.814  1.0
  I  I16  1  0.250  0.673  0.935  1.0
  I  I17  1  0.750  0.139  0.547  1.0
  I  I18  1  0.250  0.861  0.453  1.0
  I  I19  1  0.930  0.665  0.684  1.0
[/CIF]
.