The material structure described by Li2MgBr4 crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form LiBr6 octahedra that share corners with six equivalent Mg(1)Br6 octahedra, edges with two equivalent Li(1)Br6 octahedra, edges with two equivalent Mg(1)Br6 octahedra, and edges with four equivalent Li(2)Br6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second Li site, Li(2) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form LiBr6 octahedra that share edges with two equivalent Li(2)Br6 octahedra, edges with four equivalent Li(1)Br6 octahedra, and edges with four equivalent Mg(1)Br6 octahedra. Mg(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form MgBr6 octahedra that share corners with six equivalent Li(1)Br6 octahedra, edges with two equivalent Li(1)Br6 octahedra, edges with two equivalent Mg(1)Br6 octahedra, and edges with four equivalent Li(2)Br6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Mg(1) atom. In the second Br site, Br(2) is bonded to one Li(2), two equivalent Li(1), and two equivalent Mg(1) atoms to form a mixture of corner and edge-sharing BrLi3Mg2 square pyramids. is represented by the CIF file [CIF]
data_Li2MgBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.740
_cell_length_b   7.740
_cell_length_c   7.740
_cell_angle_alpha   118.239
_cell_angle_beta   118.065
_cell_angle_gamma   93.232
_symmetry_Int_Tables_number   1
_cell_volume   336.477
_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
  Li  Li0  1  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Mg  Mg4  1  0.000  0.500  0.500  1.0
  Mg  Mg5  1  0.500  0.500  0.000  1.0
  Br  Br6  1  0.268  0.254  0.014  1.0
  Br  Br7  1  0.740  0.254  0.486  1.0
  Br  Br8  1  0.754  0.262  0.008  1.0
  Br  Br9  1  0.754  0.746  0.492  1.0
  Br  Br10  1  0.732  0.746  0.986  1.0
  Br  Br11  1  0.260  0.746  0.514  1.0
  Br  Br12  1  0.246  0.738  0.992  1.0
  Br  Br13  1  0.246  0.254  0.508  1.0
[/CIF]
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The material structure described by Li2MgBr4 crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form LiBr6 octahedra that share corners with six equivalent Mg(1)Br6 octahedra, edges with two equivalent Li(1)Br6 octahedra, edges with two equivalent Mg(1)Br6 octahedra, and edges with four equivalent Li(2)Br6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second Li site, Li(2) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form LiBr6 octahedra that share edges with two equivalent Li(2)Br6 octahedra, edges with four equivalent Li(1)Br6 octahedra, and edges with four equivalent Mg(1)Br6 octahedra. Mg(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form MgBr6 octahedra that share corners with six equivalent Li(1)Br6 octahedra, edges with two equivalent Li(1)Br6 octahedra, edges with two equivalent Mg(1)Br6 octahedra, and edges with four equivalent Li(2)Br6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Mg(1) atom. In the second Br site, Br(2) is bonded to one Li(2), two equivalent Li(1), and two equivalent Mg(1) atoms to form a mixture of corner and edge-sharing BrLi3Mg2 square pyramids. is represented by the CIF file [CIF]
data_Li2MgBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.740
_cell_length_b   7.740
_cell_length_c   7.740
_cell_angle_alpha   118.239
_cell_angle_beta   118.065
_cell_angle_gamma   93.232
_symmetry_Int_Tables_number   1
_cell_volume   336.477
_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
  Li  Li0  1  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Mg  Mg4  1  0.000  0.500  0.500  1.0
  Mg  Mg5  1  0.500  0.500  0.000  1.0
  Br  Br6  1  0.268  0.254  0.014  1.0
  Br  Br7  1  0.740  0.254  0.486  1.0
  Br  Br8  1  0.754  0.262  0.008  1.0
  Br  Br9  1  0.754  0.746  0.492  1.0
  Br  Br10  1  0.732  0.746  0.986  1.0
  Br  Br11  1  0.260  0.746  0.514  1.0
  Br  Br12  1  0.246  0.738  0.992  1.0
  Br  Br13  1  0.246  0.254  0.508  1.0
[/CIF]
.