The compound described by Li2FeBO4 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent B(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one B(1)O4 tetrahedra. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent B(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. B(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form BO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form a mixture of edge and corner-sharing OLi2FeB trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one B(1) atom. is represented by the CIF file [CIF]
data_Li2FeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.036
_cell_length_b   5.037
_cell_length_c   6.172
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.068
_symmetry_Int_Tables_number   1
_cell_volume   156.496
_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
  B  B0  1  0.181  0.181  0.750  1.0
  B  B1  1  0.819  0.819  0.250  1.0
  Fe  Fe2  1  0.684  0.316  1.000  1.0
  Fe  Fe3  1  0.315  0.684  0.500  1.0
  Li  Li4  1  0.695  0.305  0.500  1.0
  Li  Li5  1  0.305  0.695  0.000  1.0
  Li  Li6  1  0.174  0.174  0.250  1.0
  Li  Li7  1  0.826  0.826  0.750  1.0
  O  O8  1  0.886  0.219  0.758  1.0
  O  O9  1  0.781  0.114  0.242  1.0
  O  O10  1  0.219  0.886  0.742  1.0
  O  O11  1  0.114  0.781  0.258  1.0
  O  O12  1  0.307  0.294  0.951  1.0
  O  O13  1  0.706  0.693  0.050  1.0
  O  O14  1  0.693  0.706  0.451  1.0
  O  O15  1  0.294  0.307  0.549  1.0
[/CIF]
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The compound described by Li2FeBO4 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent B(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one B(1)O4 tetrahedra. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent B(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. B(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form BO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form a mixture of edge and corner-sharing OLi2FeB trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one B(1) atom. is represented by the CIF file [CIF]
data_Li2FeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.036
_cell_length_b   5.037
_cell_length_c   6.172
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.068
_symmetry_Int_Tables_number   1
_cell_volume   156.496
_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
  B  B0  1  0.181  0.181  0.750  1.0
  B  B1  1  0.819  0.819  0.250  1.0
  Fe  Fe2  1  0.684  0.316  1.000  1.0
  Fe  Fe3  1  0.315  0.684  0.500  1.0
  Li  Li4  1  0.695  0.305  0.500  1.0
  Li  Li5  1  0.305  0.695  0.000  1.0
  Li  Li6  1  0.174  0.174  0.250  1.0
  Li  Li7  1  0.826  0.826  0.750  1.0
  O  O8  1  0.886  0.219  0.758  1.0
  O  O9  1  0.781  0.114  0.242  1.0
  O  O10  1  0.219  0.886  0.742  1.0
  O  O11  1  0.114  0.781  0.258  1.0
  O  O12  1  0.307  0.294  0.951  1.0
  O  O13  1  0.706  0.693  0.050  1.0
  O  O14  1  0.693  0.706  0.451  1.0
  O  O15  1  0.294  0.307  0.549  1.0
[/CIF]
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