The material described by Li2FeBO4 is Clathrate-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Fe(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 Fe(1)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and one B(1) atom to form distorted OLi3B tetrahedra that share corners with two equivalent O(1)Li3B tetrahedra,  a cornercorner with one O(4)Li2Fe2 trigonal pyramid, corners with four equivalent O(2)Li2FeB trigonal pyramids, and  an edgeedge with one O(4)Li2Fe2 trigonal pyramid. 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 OLi2FeB trigonal pyramids that share corners with four equivalent O(1)Li3B tetrahedra, corners with two equivalent O(4)Li2Fe2 trigonal pyramids, and  an edgeedge with one O(4)Li2Fe2 trigonal pyramid. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form distorted OLi2Fe2 trigonal pyramids that share  a cornercorner with one O(1)Li3B tetrahedra, corners with two equivalent O(4)Li2Fe2 trigonal pyramids, corners with two equivalent O(2)Li2FeB trigonal pyramids,  an edgeedge with one O(1)Li3B tetrahedra, and  an edgeedge with one O(2)Li2FeB trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.207
_cell_length_b   6.445
_cell_length_c   10.716
_cell_angle_alpha   85.225
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   358.355
_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  0.649  0.905  0.791  1.0
  Li  Li1  1  0.851  0.905  0.291  1.0
  Li  Li2  1  0.827  0.784  0.572  1.0
  Li  Li3  1  0.673  0.784  0.072  1.0
  Li  Li4  1  0.327  0.216  0.928  1.0
  Li  Li5  1  0.173  0.216  0.428  1.0
  Li  Li6  1  0.149  0.095  0.709  1.0
  Li  Li7  1  0.351  0.095  0.209  1.0
  Fe  Fe8  1  0.853  0.495  0.847  1.0
  Fe  Fe9  1  0.353  0.505  0.653  1.0
  Fe  Fe10  1  0.647  0.495  0.347  1.0
  Fe  Fe11  1  0.147  0.505  0.153  1.0
  B  B12  1  0.184  0.805  0.939  1.0
  B  B13  1  0.316  0.805  0.439  1.0
  B  B14  1  0.684  0.195  0.561  1.0
  B  B15  1  0.816  0.195  0.061  1.0
  O  O16  1  0.303  0.942  0.855  1.0
  O  O17  1  0.197  0.942  0.355  1.0
  O  O18  1  0.920  0.751  0.926  1.0
  O  O19  1  0.580  0.751  0.426  1.0
  O  O20  1  0.185  0.712  0.544  1.0
  O  O21  1  0.660  0.616  0.711  1.0
  O  O22  1  0.315  0.712  0.044  1.0
  O  O23  1  0.840  0.616  0.211  1.0
  O  O24  1  0.160  0.384  0.789  1.0
  O  O25  1  0.685  0.288  0.956  1.0
  O  O26  1  0.340  0.384  0.289  1.0
  O  O27  1  0.815  0.288  0.456  1.0
  O  O28  1  0.420  0.249  0.574  1.0
  O  O29  1  0.080  0.249  0.074  1.0
  O  O30  1  0.803  0.058  0.645  1.0
  O  O31  1  0.697  0.058  0.145  1.0
[/CIF]
.
The material described by Li2FeBO4 is Clathrate-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Fe(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 Fe(1)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and one B(1) atom to form distorted OLi3B tetrahedra that share corners with two equivalent O(1)Li3B tetrahedra,  a cornercorner with one O(4)Li2Fe2 trigonal pyramid, corners with four equivalent O(2)Li2FeB trigonal pyramids, and  an edgeedge with one O(4)Li2Fe2 trigonal pyramid. 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 OLi2FeB trigonal pyramids that share corners with four equivalent O(1)Li3B tetrahedra, corners with two equivalent O(4)Li2Fe2 trigonal pyramids, and  an edgeedge with one O(4)Li2Fe2 trigonal pyramid. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form distorted OLi2Fe2 trigonal pyramids that share  a cornercorner with one O(1)Li3B tetrahedra, corners with two equivalent O(4)Li2Fe2 trigonal pyramids, corners with two equivalent O(2)Li2FeB trigonal pyramids,  an edgeedge with one O(1)Li3B tetrahedra, and  an edgeedge with one O(2)Li2FeB trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.207
_cell_length_b   6.445
_cell_length_c   10.716
_cell_angle_alpha   85.225
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   358.355
_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  0.649  0.905  0.791  1.0
  Li  Li1  1  0.851  0.905  0.291  1.0
  Li  Li2  1  0.827  0.784  0.572  1.0
  Li  Li3  1  0.673  0.784  0.072  1.0
  Li  Li4  1  0.327  0.216  0.928  1.0
  Li  Li5  1  0.173  0.216  0.428  1.0
  Li  Li6  1  0.149  0.095  0.709  1.0
  Li  Li7  1  0.351  0.095  0.209  1.0
  Fe  Fe8  1  0.853  0.495  0.847  1.0
  Fe  Fe9  1  0.353  0.505  0.653  1.0
  Fe  Fe10  1  0.647  0.495  0.347  1.0
  Fe  Fe11  1  0.147  0.505  0.153  1.0
  B  B12  1  0.184  0.805  0.939  1.0
  B  B13  1  0.316  0.805  0.439  1.0
  B  B14  1  0.684  0.195  0.561  1.0
  B  B15  1  0.816  0.195  0.061  1.0
  O  O16  1  0.303  0.942  0.855  1.0
  O  O17  1  0.197  0.942  0.355  1.0
  O  O18  1  0.920  0.751  0.926  1.0
  O  O19  1  0.580  0.751  0.426  1.0
  O  O20  1  0.185  0.712  0.544  1.0
  O  O21  1  0.660  0.616  0.711  1.0
  O  O22  1  0.315  0.712  0.044  1.0
  O  O23  1  0.840  0.616  0.211  1.0
  O  O24  1  0.160  0.384  0.789  1.0
  O  O25  1  0.685  0.288  0.956  1.0
  O  O26  1  0.340  0.384  0.289  1.0
  O  O27  1  0.815  0.288  0.456  1.0
  O  O28  1  0.420  0.249  0.574  1.0
  O  O29  1  0.080  0.249  0.074  1.0
  O  O30  1  0.803  0.058  0.645  1.0
  O  O31  1  0.697  0.058  0.145  1.0
[/CIF]
.