The compound described by Li2FeBr4 is Spinel-like structured and 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 two equivalent Br(2) atoms to form LiBr4 tetrahedra that share corners with six equivalent Li(2)Br6 octahedra and corners with six equivalent Fe(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. 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 corners with six equivalent Li(1)Br4 tetrahedra, edges with two equivalent Li(2)Br6 octahedra, and edges with four equivalent Fe(1)Br6 octahedra. Fe(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form FeBr6 octahedra that share corners with six equivalent Li(1)Br4 tetrahedra, edges with two equivalent Fe(1)Br6 octahedra, and edges with four equivalent Li(2)Br6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one Li(1), two equivalent Li(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing BrLi3Fe trigonal pyramids. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Li2FeBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.829
_cell_length_b   7.829
_cell_length_c   7.829
_cell_angle_alpha   119.842
_cell_angle_beta   119.466
_cell_angle_gamma   90.601
_symmetry_Int_Tables_number   1
_cell_volume   341.088
_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  0.131  0.881  0.250  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.869  0.119  0.750  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  Br  Br6  1  0.264  0.753  0.989  1.0
  Br  Br7  1  0.727  0.747  0.980  1.0
  Br  Br8  1  0.264  0.275  0.511  1.0
  Br  Br9  1  0.267  0.747  0.520  1.0
  Br  Br10  1  0.733  0.253  0.480  1.0
  Br  Br11  1  0.736  0.725  0.489  1.0
  Br  Br12  1  0.273  0.253  0.020  1.0
  Br  Br13  1  0.736  0.247  0.011  1.0
[/CIF]
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The compound described by Li2FeBr4 is Spinel-like structured and 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 two equivalent Br(2) atoms to form LiBr4 tetrahedra that share corners with six equivalent Li(2)Br6 octahedra and corners with six equivalent Fe(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. 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 corners with six equivalent Li(1)Br4 tetrahedra, edges with two equivalent Li(2)Br6 octahedra, and edges with four equivalent Fe(1)Br6 octahedra. Fe(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form FeBr6 octahedra that share corners with six equivalent Li(1)Br4 tetrahedra, edges with two equivalent Fe(1)Br6 octahedra, and edges with four equivalent Li(2)Br6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one Li(1), two equivalent Li(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing BrLi3Fe trigonal pyramids. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Li2FeBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.829
_cell_length_b   7.829
_cell_length_c   7.829
_cell_angle_alpha   119.842
_cell_angle_beta   119.466
_cell_angle_gamma   90.601
_symmetry_Int_Tables_number   1
_cell_volume   341.088
_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  0.131  0.881  0.250  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.869  0.119  0.750  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  Br  Br6  1  0.264  0.753  0.989  1.0
  Br  Br7  1  0.727  0.747  0.980  1.0
  Br  Br8  1  0.264  0.275  0.511  1.0
  Br  Br9  1  0.267  0.747  0.520  1.0
  Br  Br10  1  0.733  0.253  0.480  1.0
  Br  Br11  1  0.736  0.725  0.489  1.0
  Br  Br12  1  0.273  0.253  0.020  1.0
  Br  Br13  1  0.736  0.247  0.011  1.0
[/CIF]
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