The crystal structure described by Li3Mn2Fe(BO3)3 crystallizes in the monoclinic Pm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(6), and two equivalent O(5) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Fe(2)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(11), one O(4), and two equivalent O(8) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(3)O5 trigonal bipyramids, and corners with two equivalent Fe(1)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(3), one O(7), and two equivalent O(9) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Mn(4)O5 trigonal bipyramids, corners with two equivalent Fe(1)O5 trigonal bipyramids, and corners with two equivalent Fe(2)O5 trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one O(1), one O(15), and two equivalent O(14) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Mn(3)O5 trigonal bipyramids, corners with two equivalent Mn(4)O5 trigonal bipyramids, and corners with two equivalent Fe(1)O5 trigonal bipyramids. In the fifth Li site, Li(5) is bonded to one O(13), one O(2), and two equivalent O(17) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Mn(2)O5 trigonal bipyramids, corners with two equivalent Mn(4)O5 trigonal bipyramids, and corners with two equivalent Fe(2)O5 trigonal bipyramids. In the sixth Li site, Li(6) is bonded to one O(12), one O(16), and two equivalent O(18) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(18), two equivalent O(4), and two equivalent O(6) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(17), two equivalent O(10), and two equivalent O(12) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and edges with two equivalent Mn(2)O5 trigonal bipyramids. In the third Mn site, Mn(3) is bonded to one O(14), two equivalent O(11), and two equivalent O(16) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and edges with two equivalent Mn(3)O5 trigonal bipyramids. In the fourth Mn site, Mn(4) is bonded to one O(9), two equivalent O(13), and two equivalent O(15) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and edges with two equivalent Mn(4)O5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(8), two equivalent O(1), and two equivalent O(3) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(5), two equivalent O(2), and two equivalent O(7) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and edges with two equivalent Fe(2)O5 trigonal bipyramids. There are six inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(15), one O(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(17), one O(18), and one O(5) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(16), and one O(4) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(6) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(14), one O(8), and one O(9) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(10), one O(13), and one O(7) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Fe(1), and one B(3) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(15)LiMn2B tetrahedra,  a cornercorner with one O(16)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra, corners with two equivalent O(8)Li2FeB tetrahedra, corners with two equivalent O(14)Li2MnB tetrahedra, corners with two equivalent O(1)LiFe2B tetrahedra, corners with two equivalent O(3)LiFe2B tetrahedra, and  an edgeedge with one O(3)LiFe2B tetrahedra. In the second O site, O(2) is bonded to one Li(5), two equivalent Fe(2), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(3)LiFe2B tetrahedra,  a cornercorner with one O(13)LiMn2B tetrahedra,  a cornercorner with one O(15)LiMn2B tetrahedra, corners with two equivalent O(5)Li2FeB tetrahedra, corners with two equivalent O(17)Li2MnB tetrahedra, corners with two equivalent O(2)LiFe2B tetrahedra, corners with two equivalent O(7)LiFe2B tetrahedra, and  an edgeedge with one O(7)LiFe2B tetrahedra. In the third O site, O(3) is bonded to one Li(3), two equivalent Fe(1), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(2)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(15)LiMn2B tetrahedra, corners with two equivalent O(8)Li2FeB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(1)LiFe2B tetrahedra, corners with two equivalent O(3)LiFe2B tetrahedra, and  an edgeedge with one O(1)LiFe2B tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Mn(1), and one B(3) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(1)LiFe2B tetrahedra,  a cornercorner with one O(11)LiMn2B tetrahedra,  a cornercorner with one O(16)LiMn2B tetrahedra, corners with two equivalent O(8)Li2FeB tetrahedra, corners with two equivalent O(18)Li2MnB tetrahedra, corners with two equivalent O(4)LiMn2B tetrahedra, corners with two equivalent O(6)LiMn2B tetrahedra, and  an edgeedge with one O(6)LiMn2B tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Fe(2), and one B(2) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(17)Li2MnB tetrahedra,  a cornercorner with one O(18)Li2MnB tetrahedra, corners with two equivalent O(5)Li2FeB tetrahedra, corners with two equivalent O(2)LiFe2B tetrahedra, corners with two equivalent O(7)LiFe2B tetrahedra, corners with two equivalent O(10)LiMn2B tetrahedra, and corners with two equivalent O(6)LiMn2B tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Mn(1), and one B(4) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(10)LiMn2B tetrahedra,  a cornercorner with one O(11)LiMn2B tetrahedra,  a cornercorner with one O(12)LiMn2B tetrahedra, corners with two equivalent O(5)Li2FeB tetrahedra, corners with two equivalent O(18)Li2MnB tetrahedra, corners with two equivalent O(4)LiMn2B tetrahedra, corners with two equivalent O(6)LiMn2B tetrahedra, and  an edgeedge with one O(4)LiMn2B tetrahedra. In the seventh O site, O(7) is bonded to one Li(3), two equivalent Fe(2), and one B(6) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(3)LiFe2B tetrahedra,  a cornercorner with one O(10)LiMn2B tetrahedra,  a cornercorner with one O(13)LiMn2B tetrahedra, corners with two equivalent O(5)Li2FeB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(2)LiFe2B tetrahedra, corners with two equivalent O(7)LiFe2B tetrahedra, and  an edgeedge with one O(2)LiFe2B tetrahedra. In the eighth O site, O(8) is bonded to two equivalent Li(2), one Fe(1), and one B(5) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(14)Li2MnB tetrahedra,  a cornercorner with one O(9)Li2MnB tetrahedra, corners with two equivalent O(8)Li2FeB tetrahedra, corners with two equivalent O(1)LiFe2B tetrahedra, corners with two equivalent O(3)LiFe2B tetrahedra, corners with two equivalent O(11)LiMn2B tetrahedra, and corners with two equivalent O(4)LiMn2B tetrahedra. In the ninth O site, O(9) is bonded to two equivalent Li(3), one Mn(4), and one B(5) atom to form distorted OLi2MnB tetrahedra that share  a cornercorner with one O(8)Li2FeB tetrahedra,  a cornercorner with one O(14)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(3)LiFe2B tetrahedra, corners with two equivalent O(7)LiFe2B tetrahedra, corners with two equivalent O(13)LiMn2B tetrahedra, and corners with two equivalent O(15)LiMn2B tetrahedra. In the tenth O site, O(10) is bonded to one Li(1), two equivalent Mn(2), and one B(6) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(13)LiMn2B tetrahedra,  a cornercorner with one O(6)LiMn2B tetrahedra, corners with two equivalent O(5)Li2FeB tetrahedra, corners with two equivalent O(17)Li2MnB tetrahedra, corners with two equivalent O(10)LiMn2B tetrahedra, corners with two equivalent O(12)LiMn2B tetrahedra, and  an edgeedge with one O(12)LiMn2B tetrahedra. In the eleventh O site, O(11) is bonded to one Li(2), two equivalent Mn(3), and one B(4) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(12)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra,  a cornercorner with one O(6)LiMn2B tetrahedra, corners with two equivalent O(8)Li2FeB tetrahedra, corners with two equivalent O(14)Li2MnB tetrahedra, corners with two equivalent O(11)LiMn2B tetrahedra, corners with two equivalent O(16)LiMn2B tetrahedra, and  an edgeedge with one O(16)LiMn2B tetrahedra. In the twelfth O site, O(12) is bonded to one Li(6), two equivalent Mn(2), and one B(4) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(11)LiMn2B tetrahedra,  a cornercorner with one O(16)LiMn2B tetrahedra,  a cornercorner with one O(6)LiMn2B tetrahedra, corners with two equivalent O(17)Li2MnB tetrahedra, corners with two equivalent O(18)Li2MnB tetrahedra, corners with two equivalent O(10)LiMn2B tetrahedra, corners with two equivalent O(12)LiMn2B tetrahedra, and  an edgeedge with one O(10)LiMn2B tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(5), two equivalent Mn(4), and one B(6) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(2)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(10)LiMn2B tetrahedra, corners with two equivalent O(17)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(13)LiMn2B tetrahedra, corners with two equivalent O(15)LiMn2B tetrahedra, and  an edgeedge with one O(15)LiMn2B tetrahedra. In the fourteenth O site, O(14) is bonded to two equivalent Li(4), one Mn(3), and one B(5) atom to form distorted OLi2MnB tetrahedra that share  a cornercorner with one O(8)Li2FeB tetrahedra,  a cornercorner with one O(9)Li2MnB tetrahedra, corners with two equivalent O(14)Li2MnB tetrahedra, corners with two equivalent O(1)LiFe2B tetrahedra, corners with two equivalent O(11)LiMn2B tetrahedra, corners with two equivalent O(15)LiMn2B tetrahedra, and corners with two equivalent O(16)LiMn2B tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(4), two equivalent Mn(4), and one B(1) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(1)LiFe2B tetrahedra,  a cornercorner with one O(2)LiFe2B tetrahedra,  a cornercorner with one O(3)LiFe2B tetrahedra, corners with two equivalent O(14)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(13)LiMn2B tetrahedra, corners with two equivalent O(15)LiMn2B tetrahedra, and  an edgeedge with one O(13)LiMn2B tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(6), two equivalent Mn(3), and one B(3) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(1)LiFe2B tetrahedra,  a cornercorner with one O(12)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra, corners with two equivalent O(14)Li2MnB tetrahedra, corners with two equivalent O(18)Li2MnB tetrahedra, corners with two equivalent O(11)LiMn2B tetrahedra, corners with two equivalent O(16)LiMn2B tetrahedra, and  an edgeedge with one O(11)LiMn2B tetrahedra. In the seventeenth O site, O(17) is bonded to two equivalent Li(5), one Mn(2), and one B(2) atom to form distorted OLi2MnB tetrahedra that share  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(18)Li2MnB tetrahedra, corners with two equivalent O(17)Li2MnB tetrahedra, corners with two equivalent O(2)LiFe2B tetrahedra, corners with two equivalent O(10)LiMn2B tetrahedra, corners with two equivalent O(12)LiMn2B tetrahedra, and corners with two equivalent O(13)LiMn2B tetrahedra. In the eighteenth O site, O(18) is bonded to two equivalent Li(6), one Mn(1), and one B(2) atom to form distorted OLi2MnB tetrahedra that share  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(17)Li2MnB tetrahedra, corners with two equivalent O(18)Li2MnB tetrahedra, corners with two equivalent O(12)LiMn2B tetrahedra, corners with two equivalent O(16)LiMn2B tetrahedra, corners with two equivalent O(4)LiMn2B tetrahedra, and corners with two equivalent O(6)LiMn2B tetrahedra. is represented by the CIF file [CIF]
data_Li3Mn2Fe(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.171
_cell_length_b   8.275
_cell_length_c   14.304
_cell_angle_alpha   89.964
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   375.385
_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  0.500  0.708  0.990  1.0
  Li  Li1  1  0.500  0.661  0.359  1.0
  Li  Li2  1  0.500  0.635  0.650  1.0
  Li  Li3  1  0.500  0.207  0.492  1.0
  Li  Li4  1  0.500  0.158  0.857  1.0
  Li  Li5  1  0.500  0.133  0.151  1.0
  Mn  Mn6  1  0.000  0.808  0.180  1.0
  Mn  Mn7  1  0.000  0.366  0.005  1.0
  Mn  Mn8  1  0.000  0.326  0.315  1.0
  Mn  Mn9  1  0.000  0.308  0.680  1.0
  Fe  Fe10  1  0.000  0.862  0.504  1.0
  Fe  Fe11  1  0.000  0.824  0.816  1.0
  B  B12  1  0.500  0.997  0.666  1.0
  B  B13  1  0.000  0.001  0.999  1.0
  B  B14  1  0.500  0.999  0.335  1.0
  B  B15  1  0.500  0.500  0.167  1.0
  B  B16  1  0.000  0.501  0.501  1.0
  B  B17  1  0.500  0.502  0.833  1.0
  O  O18  1  0.500  0.988  0.431  1.0
  O  O19  1  0.500  0.980  0.763  1.0
  O  O20  1  0.500  0.862  0.609  1.0
  O  O21  1  0.500  0.860  0.280  1.0
  O  O22  1  0.000  0.847  0.958  1.0
  O  O23  1  0.500  0.652  0.125  1.0
  O  O24  1  0.500  0.653  0.790  1.0
  O  O25  1  0.000  0.639  0.444  1.0
  O  O26  1  0.000  0.518  0.598  1.0
  O  O27  1  0.500  0.491  0.930  1.0
  O  O28  1  0.500  0.486  0.264  1.0
  O  O29  1  0.500  0.362  0.112  1.0
  O  O30  1  0.500  0.362  0.780  1.0
  O  O31  1  0.000  0.348  0.461  1.0
  O  O32  1  0.500  0.151  0.626  1.0
  O  O33  1  0.500  0.150  0.291  1.0
  O  O34  1  0.000  0.137  0.942  1.0
  O  O35  1  0.000  0.017  0.096  1.0
[/CIF]
.
The crystal structure described by Li3Mn2Fe(BO3)3 crystallizes in the monoclinic Pm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(6), and two equivalent O(5) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Fe(2)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(11), one O(4), and two equivalent O(8) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(3)O5 trigonal bipyramids, and corners with two equivalent Fe(1)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(3), one O(7), and two equivalent O(9) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Mn(4)O5 trigonal bipyramids, corners with two equivalent Fe(1)O5 trigonal bipyramids, and corners with two equivalent Fe(2)O5 trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one O(1), one O(15), and two equivalent O(14) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Mn(3)O5 trigonal bipyramids, corners with two equivalent Mn(4)O5 trigonal bipyramids, and corners with two equivalent Fe(1)O5 trigonal bipyramids. In the fifth Li site, Li(5) is bonded to one O(13), one O(2), and two equivalent O(17) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Mn(2)O5 trigonal bipyramids, corners with two equivalent Mn(4)O5 trigonal bipyramids, and corners with two equivalent Fe(2)O5 trigonal bipyramids. In the sixth Li site, Li(6) is bonded to one O(12), one O(16), and two equivalent O(18) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(18), two equivalent O(4), and two equivalent O(6) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(17), two equivalent O(10), and two equivalent O(12) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and edges with two equivalent Mn(2)O5 trigonal bipyramids. In the third Mn site, Mn(3) is bonded to one O(14), two equivalent O(11), and two equivalent O(16) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and edges with two equivalent Mn(3)O5 trigonal bipyramids. In the fourth Mn site, Mn(4) is bonded to one O(9), two equivalent O(13), and two equivalent O(15) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and edges with two equivalent Mn(4)O5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(8), two equivalent O(1), and two equivalent O(3) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(5), two equivalent O(2), and two equivalent O(7) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and edges with two equivalent Fe(2)O5 trigonal bipyramids. There are six inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(15), one O(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(17), one O(18), and one O(5) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(16), and one O(4) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(6) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(14), one O(8), and one O(9) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(10), one O(13), and one O(7) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Fe(1), and one B(3) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(15)LiMn2B tetrahedra,  a cornercorner with one O(16)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra, corners with two equivalent O(8)Li2FeB tetrahedra, corners with two equivalent O(14)Li2MnB tetrahedra, corners with two equivalent O(1)LiFe2B tetrahedra, corners with two equivalent O(3)LiFe2B tetrahedra, and  an edgeedge with one O(3)LiFe2B tetrahedra. In the second O site, O(2) is bonded to one Li(5), two equivalent Fe(2), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(3)LiFe2B tetrahedra,  a cornercorner with one O(13)LiMn2B tetrahedra,  a cornercorner with one O(15)LiMn2B tetrahedra, corners with two equivalent O(5)Li2FeB tetrahedra, corners with two equivalent O(17)Li2MnB tetrahedra, corners with two equivalent O(2)LiFe2B tetrahedra, corners with two equivalent O(7)LiFe2B tetrahedra, and  an edgeedge with one O(7)LiFe2B tetrahedra. In the third O site, O(3) is bonded to one Li(3), two equivalent Fe(1), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(2)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(15)LiMn2B tetrahedra, corners with two equivalent O(8)Li2FeB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(1)LiFe2B tetrahedra, corners with two equivalent O(3)LiFe2B tetrahedra, and  an edgeedge with one O(1)LiFe2B tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Mn(1), and one B(3) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(1)LiFe2B tetrahedra,  a cornercorner with one O(11)LiMn2B tetrahedra,  a cornercorner with one O(16)LiMn2B tetrahedra, corners with two equivalent O(8)Li2FeB tetrahedra, corners with two equivalent O(18)Li2MnB tetrahedra, corners with two equivalent O(4)LiMn2B tetrahedra, corners with two equivalent O(6)LiMn2B tetrahedra, and  an edgeedge with one O(6)LiMn2B tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Fe(2), and one B(2) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(17)Li2MnB tetrahedra,  a cornercorner with one O(18)Li2MnB tetrahedra, corners with two equivalent O(5)Li2FeB tetrahedra, corners with two equivalent O(2)LiFe2B tetrahedra, corners with two equivalent O(7)LiFe2B tetrahedra, corners with two equivalent O(10)LiMn2B tetrahedra, and corners with two equivalent O(6)LiMn2B tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Mn(1), and one B(4) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(10)LiMn2B tetrahedra,  a cornercorner with one O(11)LiMn2B tetrahedra,  a cornercorner with one O(12)LiMn2B tetrahedra, corners with two equivalent O(5)Li2FeB tetrahedra, corners with two equivalent O(18)Li2MnB tetrahedra, corners with two equivalent O(4)LiMn2B tetrahedra, corners with two equivalent O(6)LiMn2B tetrahedra, and  an edgeedge with one O(4)LiMn2B tetrahedra. In the seventh O site, O(7) is bonded to one Li(3), two equivalent Fe(2), and one B(6) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(3)LiFe2B tetrahedra,  a cornercorner with one O(10)LiMn2B tetrahedra,  a cornercorner with one O(13)LiMn2B tetrahedra, corners with two equivalent O(5)Li2FeB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(2)LiFe2B tetrahedra, corners with two equivalent O(7)LiFe2B tetrahedra, and  an edgeedge with one O(2)LiFe2B tetrahedra. In the eighth O site, O(8) is bonded to two equivalent Li(2), one Fe(1), and one B(5) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(14)Li2MnB tetrahedra,  a cornercorner with one O(9)Li2MnB tetrahedra, corners with two equivalent O(8)Li2FeB tetrahedra, corners with two equivalent O(1)LiFe2B tetrahedra, corners with two equivalent O(3)LiFe2B tetrahedra, corners with two equivalent O(11)LiMn2B tetrahedra, and corners with two equivalent O(4)LiMn2B tetrahedra. In the ninth O site, O(9) is bonded to two equivalent Li(3), one Mn(4), and one B(5) atom to form distorted OLi2MnB tetrahedra that share  a cornercorner with one O(8)Li2FeB tetrahedra,  a cornercorner with one O(14)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(3)LiFe2B tetrahedra, corners with two equivalent O(7)LiFe2B tetrahedra, corners with two equivalent O(13)LiMn2B tetrahedra, and corners with two equivalent O(15)LiMn2B tetrahedra. In the tenth O site, O(10) is bonded to one Li(1), two equivalent Mn(2), and one B(6) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(13)LiMn2B tetrahedra,  a cornercorner with one O(6)LiMn2B tetrahedra, corners with two equivalent O(5)Li2FeB tetrahedra, corners with two equivalent O(17)Li2MnB tetrahedra, corners with two equivalent O(10)LiMn2B tetrahedra, corners with two equivalent O(12)LiMn2B tetrahedra, and  an edgeedge with one O(12)LiMn2B tetrahedra. In the eleventh O site, O(11) is bonded to one Li(2), two equivalent Mn(3), and one B(4) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(12)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra,  a cornercorner with one O(6)LiMn2B tetrahedra, corners with two equivalent O(8)Li2FeB tetrahedra, corners with two equivalent O(14)Li2MnB tetrahedra, corners with two equivalent O(11)LiMn2B tetrahedra, corners with two equivalent O(16)LiMn2B tetrahedra, and  an edgeedge with one O(16)LiMn2B tetrahedra. In the twelfth O site, O(12) is bonded to one Li(6), two equivalent Mn(2), and one B(4) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(11)LiMn2B tetrahedra,  a cornercorner with one O(16)LiMn2B tetrahedra,  a cornercorner with one O(6)LiMn2B tetrahedra, corners with two equivalent O(17)Li2MnB tetrahedra, corners with two equivalent O(18)Li2MnB tetrahedra, corners with two equivalent O(10)LiMn2B tetrahedra, corners with two equivalent O(12)LiMn2B tetrahedra, and  an edgeedge with one O(10)LiMn2B tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(5), two equivalent Mn(4), and one B(6) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(2)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(10)LiMn2B tetrahedra, corners with two equivalent O(17)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(13)LiMn2B tetrahedra, corners with two equivalent O(15)LiMn2B tetrahedra, and  an edgeedge with one O(15)LiMn2B tetrahedra. In the fourteenth O site, O(14) is bonded to two equivalent Li(4), one Mn(3), and one B(5) atom to form distorted OLi2MnB tetrahedra that share  a cornercorner with one O(8)Li2FeB tetrahedra,  a cornercorner with one O(9)Li2MnB tetrahedra, corners with two equivalent O(14)Li2MnB tetrahedra, corners with two equivalent O(1)LiFe2B tetrahedra, corners with two equivalent O(11)LiMn2B tetrahedra, corners with two equivalent O(15)LiMn2B tetrahedra, and corners with two equivalent O(16)LiMn2B tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(4), two equivalent Mn(4), and one B(1) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(1)LiFe2B tetrahedra,  a cornercorner with one O(2)LiFe2B tetrahedra,  a cornercorner with one O(3)LiFe2B tetrahedra, corners with two equivalent O(14)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(13)LiMn2B tetrahedra, corners with two equivalent O(15)LiMn2B tetrahedra, and  an edgeedge with one O(13)LiMn2B tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(6), two equivalent Mn(3), and one B(3) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(1)LiFe2B tetrahedra,  a cornercorner with one O(12)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra, corners with two equivalent O(14)Li2MnB tetrahedra, corners with two equivalent O(18)Li2MnB tetrahedra, corners with two equivalent O(11)LiMn2B tetrahedra, corners with two equivalent O(16)LiMn2B tetrahedra, and  an edgeedge with one O(11)LiMn2B tetrahedra. In the seventeenth O site, O(17) is bonded to two equivalent Li(5), one Mn(2), and one B(2) atom to form distorted OLi2MnB tetrahedra that share  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(18)Li2MnB tetrahedra, corners with two equivalent O(17)Li2MnB tetrahedra, corners with two equivalent O(2)LiFe2B tetrahedra, corners with two equivalent O(10)LiMn2B tetrahedra, corners with two equivalent O(12)LiMn2B tetrahedra, and corners with two equivalent O(13)LiMn2B tetrahedra. In the eighteenth O site, O(18) is bonded to two equivalent Li(6), one Mn(1), and one B(2) atom to form distorted OLi2MnB tetrahedra that share  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(17)Li2MnB tetrahedra, corners with two equivalent O(18)Li2MnB tetrahedra, corners with two equivalent O(12)LiMn2B tetrahedra, corners with two equivalent O(16)LiMn2B tetrahedra, corners with two equivalent O(4)LiMn2B tetrahedra, and corners with two equivalent O(6)LiMn2B tetrahedra. is represented by the CIF file [CIF]
data_Li3Mn2Fe(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.171
_cell_length_b   8.275
_cell_length_c   14.304
_cell_angle_alpha   89.964
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   375.385
_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  0.500  0.708  0.990  1.0
  Li  Li1  1  0.500  0.661  0.359  1.0
  Li  Li2  1  0.500  0.635  0.650  1.0
  Li  Li3  1  0.500  0.207  0.492  1.0
  Li  Li4  1  0.500  0.158  0.857  1.0
  Li  Li5  1  0.500  0.133  0.151  1.0
  Mn  Mn6  1  0.000  0.808  0.180  1.0
  Mn  Mn7  1  0.000  0.366  0.005  1.0
  Mn  Mn8  1  0.000  0.326  0.315  1.0
  Mn  Mn9  1  0.000  0.308  0.680  1.0
  Fe  Fe10  1  0.000  0.862  0.504  1.0
  Fe  Fe11  1  0.000  0.824  0.816  1.0
  B  B12  1  0.500  0.997  0.666  1.0
  B  B13  1  0.000  0.001  0.999  1.0
  B  B14  1  0.500  0.999  0.335  1.0
  B  B15  1  0.500  0.500  0.167  1.0
  B  B16  1  0.000  0.501  0.501  1.0
  B  B17  1  0.500  0.502  0.833  1.0
  O  O18  1  0.500  0.988  0.431  1.0
  O  O19  1  0.500  0.980  0.763  1.0
  O  O20  1  0.500  0.862  0.609  1.0
  O  O21  1  0.500  0.860  0.280  1.0
  O  O22  1  0.000  0.847  0.958  1.0
  O  O23  1  0.500  0.652  0.125  1.0
  O  O24  1  0.500  0.653  0.790  1.0
  O  O25  1  0.000  0.639  0.444  1.0
  O  O26  1  0.000  0.518  0.598  1.0
  O  O27  1  0.500  0.491  0.930  1.0
  O  O28  1  0.500  0.486  0.264  1.0
  O  O29  1  0.500  0.362  0.112  1.0
  O  O30  1  0.500  0.362  0.780  1.0
  O  O31  1  0.000  0.348  0.461  1.0
  O  O32  1  0.500  0.151  0.626  1.0
  O  O33  1  0.500  0.150  0.291  1.0
  O  O34  1  0.000  0.137  0.942  1.0
  O  O35  1  0.000  0.017  0.096  1.0
[/CIF]
.