The compound described by Li2MnFe(BO3)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(4), one O(5), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. Mn(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two 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(5) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)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(1), one O(2), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), one Fe(1), and one B(1) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Fe(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Fe(1), and one B(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Mn(1), one Fe(1), and one B(2) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one B(2) atom. is represented by the CIF card [CIF]
data_Li2MnFe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.264
_cell_length_b   8.975
_cell_length_c   6.038
_cell_angle_alpha   102.450
_cell_angle_beta   113.815
_cell_angle_gamma   90.928
_symmetry_Int_Tables_number   1
_cell_volume   253.121
_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  0.406  0.034  0.676  1.0
  Li  Li1  1  0.594  0.966  0.324  1.0
  Li  Li2  1  0.903  0.533  0.669  1.0
  Li  Li3  1  0.097  0.467  0.331  1.0
  Mn  Mn4  1  0.958  0.208  0.769  1.0
  Mn  Mn5  1  0.042  0.792  0.231  1.0
  Fe  Fe6  1  0.450  0.709  0.763  1.0
  Fe  Fe7  1  0.550  0.292  0.237  1.0
  B  B8  1  0.445  0.369  0.740  1.0
  B  B9  1  0.555  0.631  0.260  1.0
  B  B10  1  0.060  0.135  0.262  1.0
  B  B11  1  0.940  0.865  0.738  1.0
  O  O12  1  0.381  0.247  0.828  1.0
  O  O13  1  0.619  0.753  0.172  1.0
  O  O14  1  0.277  0.485  0.707  1.0
  O  O15  1  0.723  0.515  0.293  1.0
  O  O16  1  0.175  0.863  0.685  1.0
  O  O17  1  0.825  0.137  0.315  1.0
  O  O18  1  0.671  0.365  0.676  1.0
  O  O19  1  0.329  0.635  0.324  1.0
  O  O20  1  0.868  0.744  0.821  1.0
  O  O21  1  0.132  0.256  0.179  1.0
  O  O22  1  0.225  0.017  0.299  1.0
  O  O23  1  0.774  0.983  0.701  1.0
[/CIF]
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The compound described by Li2MnFe(BO3)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(4), one O(5), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. Mn(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two 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(5) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)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(1), one O(2), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), one Fe(1), and one B(1) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Fe(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Fe(1), and one B(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Mn(1), one Fe(1), and one B(2) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one B(2) atom. is represented by the CIF card [CIF]
data_Li2MnFe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.264
_cell_length_b   8.975
_cell_length_c   6.038
_cell_angle_alpha   102.450
_cell_angle_beta   113.815
_cell_angle_gamma   90.928
_symmetry_Int_Tables_number   1
_cell_volume   253.121
_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  0.406  0.034  0.676  1.0
  Li  Li1  1  0.594  0.966  0.324  1.0
  Li  Li2  1  0.903  0.533  0.669  1.0
  Li  Li3  1  0.097  0.467  0.331  1.0
  Mn  Mn4  1  0.958  0.208  0.769  1.0
  Mn  Mn5  1  0.042  0.792  0.231  1.0
  Fe  Fe6  1  0.450  0.709  0.763  1.0
  Fe  Fe7  1  0.550  0.292  0.237  1.0
  B  B8  1  0.445  0.369  0.740  1.0
  B  B9  1  0.555  0.631  0.260  1.0
  B  B10  1  0.060  0.135  0.262  1.0
  B  B11  1  0.940  0.865  0.738  1.0
  O  O12  1  0.381  0.247  0.828  1.0
  O  O13  1  0.619  0.753  0.172  1.0
  O  O14  1  0.277  0.485  0.707  1.0
  O  O15  1  0.723  0.515  0.293  1.0
  O  O16  1  0.175  0.863  0.685  1.0
  O  O17  1  0.825  0.137  0.315  1.0
  O  O18  1  0.671  0.365  0.676  1.0
  O  O19  1  0.329  0.635  0.324  1.0
  O  O20  1  0.868  0.744  0.821  1.0
  O  O21  1  0.132  0.256  0.179  1.0
  O  O22  1  0.225  0.017  0.299  1.0
  O  O23  1  0.774  0.983  0.701  1.0
[/CIF]
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