The compound described by LiFe4(BO3)4 crystallizes in the monoclinic Pc space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(12), one O(2), and one O(3) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(4), one O(5), and one O(6) atom to form edge-sharing FeO5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form distorted edge-sharing FeO5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(3), one O(8), and one O(9) atom to form distorted edge-sharing FeO5 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(11), one O(12), one O(8), and one O(9) atom to form edge-sharing FeO5 trigonal bipyramids. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(7) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(4), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one B(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one B(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one B(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one B(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one B(3) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one B(3) atom. is represented by the CIF file [CIF]
data_LiFe4(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.050
_cell_length_b   5.320
_cell_length_c   11.366
_cell_angle_alpha   62.620
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   485.912
_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  0.254  0.495  0.154  1.0
  Li  Li1  1  0.746  0.495  0.654  1.0
  Fe  Fe2  1  0.415  0.961  0.878  1.0
  Fe  Fe3  1  0.407  0.534  0.629  1.0
  Fe  Fe4  1  0.593  0.534  0.129  1.0
  Fe  Fe5  1  0.585  0.961  0.378  1.0
  Fe  Fe6  1  0.918  0.033  0.625  1.0
  Fe  Fe7  1  0.079  0.468  0.377  1.0
  Fe  Fe8  1  0.921  0.468  0.877  1.0
  Fe  Fe9  1  0.082  0.033  0.125  1.0
  B  B10  1  0.421  0.467  0.373  1.0
  B  B11  1  0.577  0.046  0.630  1.0
  B  B12  1  0.423  0.046  0.130  1.0
  B  B13  1  0.579  0.467  0.873  1.0
  B  B14  1  0.920  0.537  0.127  1.0
  B  B15  1  0.918  0.954  0.380  1.0
  B  B16  1  0.082  0.954  0.880  1.0
  B  B17  1  0.080  0.537  0.627  1.0
  O  O18  1  0.282  0.408  0.347  1.0
  O  O19  1  0.439  0.836  0.085  1.0
  O  O20  1  0.293  0.165  0.129  1.0
  O  O21  1  0.448  0.122  0.677  1.0
  O  O22  1  0.543  0.364  0.332  1.0
  O  O23  1  0.457  0.364  0.832  1.0
  O  O24  1  0.447  0.639  0.434  1.0
  O  O25  1  0.553  0.639  0.934  1.0
  O  O26  1  0.707  0.165  0.629  1.0
  O  O27  1  0.561  0.836  0.585  1.0
  O  O28  1  0.552  0.122  0.177  1.0
  O  O29  1  0.786  0.644  0.136  1.0
  O  O30  1  0.718  0.408  0.847  1.0
  O  O31  1  0.966  0.861  0.831  1.0
  O  O32  1  0.942  0.159  0.420  1.0
  O  O33  1  0.779  0.839  0.394  1.0
  O  O34  1  0.931  0.357  0.070  1.0
  O  O35  1  0.069  0.357  0.570  1.0
  O  O36  1  0.050  0.601  0.174  1.0
  O  O37  1  0.950  0.601  0.674  1.0
  O  O38  1  0.034  0.861  0.331  1.0
  O  O39  1  0.221  0.839  0.894  1.0
  O  O40  1  0.058  0.159  0.920  1.0
  O  O41  1  0.214  0.644  0.636  1.0
[/CIF]
.
The compound described by LiFe4(BO3)4 crystallizes in the monoclinic Pc space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(12), one O(2), and one O(3) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(4), one O(5), and one O(6) atom to form edge-sharing FeO5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form distorted edge-sharing FeO5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(3), one O(8), and one O(9) atom to form distorted edge-sharing FeO5 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(11), one O(12), one O(8), and one O(9) atom to form edge-sharing FeO5 trigonal bipyramids. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(7) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(4), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one B(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one B(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one B(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one B(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one B(3) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one B(3) atom. is represented by the CIF file [CIF]
data_LiFe4(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.050
_cell_length_b   5.320
_cell_length_c   11.366
_cell_angle_alpha   62.620
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   485.912
_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  0.254  0.495  0.154  1.0
  Li  Li1  1  0.746  0.495  0.654  1.0
  Fe  Fe2  1  0.415  0.961  0.878  1.0
  Fe  Fe3  1  0.407  0.534  0.629  1.0
  Fe  Fe4  1  0.593  0.534  0.129  1.0
  Fe  Fe5  1  0.585  0.961  0.378  1.0
  Fe  Fe6  1  0.918  0.033  0.625  1.0
  Fe  Fe7  1  0.079  0.468  0.377  1.0
  Fe  Fe8  1  0.921  0.468  0.877  1.0
  Fe  Fe9  1  0.082  0.033  0.125  1.0
  B  B10  1  0.421  0.467  0.373  1.0
  B  B11  1  0.577  0.046  0.630  1.0
  B  B12  1  0.423  0.046  0.130  1.0
  B  B13  1  0.579  0.467  0.873  1.0
  B  B14  1  0.920  0.537  0.127  1.0
  B  B15  1  0.918  0.954  0.380  1.0
  B  B16  1  0.082  0.954  0.880  1.0
  B  B17  1  0.080  0.537  0.627  1.0
  O  O18  1  0.282  0.408  0.347  1.0
  O  O19  1  0.439  0.836  0.085  1.0
  O  O20  1  0.293  0.165  0.129  1.0
  O  O21  1  0.448  0.122  0.677  1.0
  O  O22  1  0.543  0.364  0.332  1.0
  O  O23  1  0.457  0.364  0.832  1.0
  O  O24  1  0.447  0.639  0.434  1.0
  O  O25  1  0.553  0.639  0.934  1.0
  O  O26  1  0.707  0.165  0.629  1.0
  O  O27  1  0.561  0.836  0.585  1.0
  O  O28  1  0.552  0.122  0.177  1.0
  O  O29  1  0.786  0.644  0.136  1.0
  O  O30  1  0.718  0.408  0.847  1.0
  O  O31  1  0.966  0.861  0.831  1.0
  O  O32  1  0.942  0.159  0.420  1.0
  O  O33  1  0.779  0.839  0.394  1.0
  O  O34  1  0.931  0.357  0.070  1.0
  O  O35  1  0.069  0.357  0.570  1.0
  O  O36  1  0.050  0.601  0.174  1.0
  O  O37  1  0.950  0.601  0.674  1.0
  O  O38  1  0.034  0.861  0.331  1.0
  O  O39  1  0.221  0.839  0.894  1.0
  O  O40  1  0.058  0.159  0.920  1.0
  O  O41  1  0.214  0.644  0.636  1.0
[/CIF]
.