The compound described by LiMn2(BO3)2 crystallizes in the triclinic P-1 space group. Li(1) 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 two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(5), and two equivalent O(6) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. 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(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one B(1) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Li(1), one Mn(1), one Mn(2), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Mn(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Mn(2) and one B(1) atom. is represented by the CIF file [CIF]
data_LiMn2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.301
_cell_length_b   5.794
_cell_length_c   8.172
_cell_angle_alpha   79.644
_cell_angle_beta   89.961
_cell_angle_gamma   89.834
_symmetry_Int_Tables_number   1
_cell_volume   246.910
_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  0.339  0.055  0.265  1.0
  Li  Li1  1  0.661  0.945  0.735  1.0
  Mn  Mn2  1  0.178  0.188  0.569  1.0
  Mn  Mn3  1  0.298  0.345  0.917  1.0
  Mn  Mn4  1  0.702  0.655  0.083  1.0
  Mn  Mn5  1  0.822  0.812  0.431  1.0
  B  B6  1  0.825  0.154  0.097  1.0
  B  B7  1  0.671  0.326  0.412  1.0
  B  B8  1  0.329  0.674  0.588  1.0
  B  B9  1  0.175  0.846  0.903  1.0
  O  O10  1  0.081  0.164  0.106  1.0
  O  O11  1  0.310  0.042  0.815  1.0
  O  O12  1  0.802  0.145  0.515  1.0
  O  O13  1  0.420  0.310  0.386  1.0
  O  O14  1  0.806  0.517  0.327  1.0
  O  O15  1  0.323  0.663  0.985  1.0
  O  O16  1  0.677  0.337  0.015  1.0
  O  O17  1  0.194  0.483  0.673  1.0
  O  O18  1  0.580  0.690  0.614  1.0
  O  O19  1  0.198  0.855  0.485  1.0
  O  O20  1  0.690  0.958  0.185  1.0
  O  O21  1  0.919  0.836  0.894  1.0
[/CIF]
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The compound described by LiMn2(BO3)2 crystallizes in the triclinic P-1 space group. Li(1) 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 two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(5), and two equivalent O(6) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. 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(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one B(1) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Li(1), one Mn(1), one Mn(2), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Mn(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Mn(2) and one B(1) atom. is represented by the CIF file [CIF]
data_LiMn2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.301
_cell_length_b   5.794
_cell_length_c   8.172
_cell_angle_alpha   79.644
_cell_angle_beta   89.961
_cell_angle_gamma   89.834
_symmetry_Int_Tables_number   1
_cell_volume   246.910
_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  0.339  0.055  0.265  1.0
  Li  Li1  1  0.661  0.945  0.735  1.0
  Mn  Mn2  1  0.178  0.188  0.569  1.0
  Mn  Mn3  1  0.298  0.345  0.917  1.0
  Mn  Mn4  1  0.702  0.655  0.083  1.0
  Mn  Mn5  1  0.822  0.812  0.431  1.0
  B  B6  1  0.825  0.154  0.097  1.0
  B  B7  1  0.671  0.326  0.412  1.0
  B  B8  1  0.329  0.674  0.588  1.0
  B  B9  1  0.175  0.846  0.903  1.0
  O  O10  1  0.081  0.164  0.106  1.0
  O  O11  1  0.310  0.042  0.815  1.0
  O  O12  1  0.802  0.145  0.515  1.0
  O  O13  1  0.420  0.310  0.386  1.0
  O  O14  1  0.806  0.517  0.327  1.0
  O  O15  1  0.323  0.663  0.985  1.0
  O  O16  1  0.677  0.337  0.015  1.0
  O  O17  1  0.194  0.483  0.673  1.0
  O  O18  1  0.580  0.690  0.614  1.0
  O  O19  1  0.198  0.855  0.485  1.0
  O  O20  1  0.690  0.958  0.185  1.0
  O  O21  1  0.919  0.836  0.894  1.0
[/CIF]
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