The crystal structure described by Li2FeBO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Fe(1)O4 tetrahedra. There are four 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 distorted corner-sharing OLi2FeB tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB tetrahedra. is represented by the CIF file [CIF]
data_Li2FeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.823
_cell_length_b   6.180
_cell_length_c   10.258
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   305.778
_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  0.758  0.003  0.158  1.0
  Li  Li1  1  0.756  0.235  0.926  1.0
  Li  Li2  1  0.756  0.265  0.426  1.0
  Li  Li3  1  0.758  0.497  0.658  1.0
  Li  Li4  1  0.258  0.503  0.342  1.0
  Li  Li5  1  0.256  0.735  0.574  1.0
  Li  Li6  1  0.256  0.765  0.074  1.0
  Li  Li7  1  0.258  0.997  0.842  1.0
  Fe  Fe8  1  0.260  0.011  0.338  1.0
  Fe  Fe9  1  0.260  0.489  0.838  1.0
  Fe  Fe10  1  0.760  0.511  0.162  1.0
  Fe  Fe11  1  0.760  0.989  0.662  1.0
  B  B12  1  0.265  0.244  0.590  1.0
  B  B13  1  0.265  0.256  0.090  1.0
  B  B14  1  0.765  0.744  0.910  1.0
  B  B15  1  0.765  0.756  0.410  1.0
  O  O16  1  0.153  0.043  0.656  1.0
  O  O17  1  0.165  0.056  0.159  1.0
  O  O18  1  0.173  0.251  0.950  1.0
  O  O19  1  0.573  0.238  0.597  1.0
  O  O20  1  0.573  0.262  0.097  1.0
  O  O21  1  0.173  0.249  0.450  1.0
  O  O22  1  0.165  0.444  0.659  1.0
  O  O23  1  0.153  0.457  0.156  1.0
  O  O24  1  0.653  0.543  0.844  1.0
  O  O25  1  0.665  0.556  0.341  1.0
  O  O26  1  0.673  0.751  0.550  1.0
  O  O27  1  0.073  0.738  0.903  1.0
  O  O28  1  0.073  0.762  0.403  1.0
  O  O29  1  0.673  0.749  0.050  1.0
  O  O30  1  0.665  0.944  0.841  1.0
  O  O31  1  0.653  0.957  0.344  1.0
[/CIF]
.
The crystal structure described by Li2FeBO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Fe(1)O4 tetrahedra. There are four 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 distorted corner-sharing OLi2FeB tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB tetrahedra. is represented by the CIF file [CIF]
data_Li2FeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.823
_cell_length_b   6.180
_cell_length_c   10.258
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   305.778
_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  0.758  0.003  0.158  1.0
  Li  Li1  1  0.756  0.235  0.926  1.0
  Li  Li2  1  0.756  0.265  0.426  1.0
  Li  Li3  1  0.758  0.497  0.658  1.0
  Li  Li4  1  0.258  0.503  0.342  1.0
  Li  Li5  1  0.256  0.735  0.574  1.0
  Li  Li6  1  0.256  0.765  0.074  1.0
  Li  Li7  1  0.258  0.997  0.842  1.0
  Fe  Fe8  1  0.260  0.011  0.338  1.0
  Fe  Fe9  1  0.260  0.489  0.838  1.0
  Fe  Fe10  1  0.760  0.511  0.162  1.0
  Fe  Fe11  1  0.760  0.989  0.662  1.0
  B  B12  1  0.265  0.244  0.590  1.0
  B  B13  1  0.265  0.256  0.090  1.0
  B  B14  1  0.765  0.744  0.910  1.0
  B  B15  1  0.765  0.756  0.410  1.0
  O  O16  1  0.153  0.043  0.656  1.0
  O  O17  1  0.165  0.056  0.159  1.0
  O  O18  1  0.173  0.251  0.950  1.0
  O  O19  1  0.573  0.238  0.597  1.0
  O  O20  1  0.573  0.262  0.097  1.0
  O  O21  1  0.173  0.249  0.450  1.0
  O  O22  1  0.165  0.444  0.659  1.0
  O  O23  1  0.153  0.457  0.156  1.0
  O  O24  1  0.653  0.543  0.844  1.0
  O  O25  1  0.665  0.556  0.341  1.0
  O  O26  1  0.673  0.751  0.550  1.0
  O  O27  1  0.073  0.738  0.903  1.0
  O  O28  1  0.073  0.762  0.403  1.0
  O  O29  1  0.673  0.749  0.050  1.0
  O  O30  1  0.665  0.944  0.841  1.0
  O  O31  1  0.653  0.957  0.344  1.0
[/CIF]
.