The material described by Li2MnFe(BO3)2 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one B(2) atom. In the second O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(1), and one B(1) atom. In the third O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(1), one Fe(1), and one B(2) atom. In the fourth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Fe(1), and one B(1) atom. In the fifth O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Fe(1), and one B(1) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Fe(1), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnFe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.228
_cell_length_b   5.229
_cell_length_c   10.449
_cell_angle_alpha   89.193
_cell_angle_beta   90.838
_cell_angle_gamma   60.188
_symmetry_Int_Tables_number   1
_cell_volume   247.758
_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  0.322  0.652  0.332  1.0
  Li  Li1  1  0.348  0.678  0.832  1.0
  Li  Li2  1  0.653  0.337  0.584  1.0
  Li  Li3  1  0.663  0.347  0.084  1.0
  Mn  Mn4  1  0.994  0.672  0.616  1.0
  Mn  Mn5  1  0.328  0.006  0.116  1.0
  Fe  Fe6  1  0.683  0.004  0.868  1.0
  Fe  Fe7  1  0.996  0.317  0.368  1.0
  B  B8  1  0.002  0.339  0.874  1.0
  B  B9  1  0.661  0.997  0.374  1.0
  B  B10  1  0.334  0.005  0.625  1.0
  B  B11  1  0.996  0.666  0.125  1.0
  O  O12  1  0.070  0.246  0.581  1.0
  O  O13  1  0.754  0.930  0.081  1.0
  O  O14  1  0.258  0.071  0.902  1.0
  O  O15  1  0.929  0.742  0.402  1.0
  O  O16  1  0.022  0.585  0.834  1.0
  O  O17  1  0.415  0.978  0.334  1.0
  O  O18  1  0.576  0.039  0.656  1.0
  O  O19  1  0.961  0.424  0.156  1.0
  O  O20  1  0.270  0.642  0.139  1.0
  O  O21  1  0.359  0.730  0.639  1.0
  O  O22  1  0.638  0.272  0.388  1.0
  O  O23  1  0.728  0.362  0.888  1.0
[/CIF]
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The material described by Li2MnFe(BO3)2 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one B(2) atom. In the second O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(1), and one B(1) atom. In the third O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(1), one Fe(1), and one B(2) atom. In the fourth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Fe(1), and one B(1) atom. In the fifth O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Fe(1), and one B(1) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Fe(1), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnFe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.228
_cell_length_b   5.229
_cell_length_c   10.449
_cell_angle_alpha   89.193
_cell_angle_beta   90.838
_cell_angle_gamma   60.188
_symmetry_Int_Tables_number   1
_cell_volume   247.758
_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  0.322  0.652  0.332  1.0
  Li  Li1  1  0.348  0.678  0.832  1.0
  Li  Li2  1  0.653  0.337  0.584  1.0
  Li  Li3  1  0.663  0.347  0.084  1.0
  Mn  Mn4  1  0.994  0.672  0.616  1.0
  Mn  Mn5  1  0.328  0.006  0.116  1.0
  Fe  Fe6  1  0.683  0.004  0.868  1.0
  Fe  Fe7  1  0.996  0.317  0.368  1.0
  B  B8  1  0.002  0.339  0.874  1.0
  B  B9  1  0.661  0.997  0.374  1.0
  B  B10  1  0.334  0.005  0.625  1.0
  B  B11  1  0.996  0.666  0.125  1.0
  O  O12  1  0.070  0.246  0.581  1.0
  O  O13  1  0.754  0.930  0.081  1.0
  O  O14  1  0.258  0.071  0.902  1.0
  O  O15  1  0.929  0.742  0.402  1.0
  O  O16  1  0.022  0.585  0.834  1.0
  O  O17  1  0.415  0.978  0.334  1.0
  O  O18  1  0.576  0.039  0.656  1.0
  O  O19  1  0.961  0.424  0.156  1.0
  O  O20  1  0.270  0.642  0.139  1.0
  O  O21  1  0.359  0.730  0.639  1.0
  O  O22  1  0.638  0.272  0.388  1.0
  O  O23  1  0.728  0.362  0.888  1.0
[/CIF]
.