The material structure described by LiMn2(BO3)2 crystallizes in the monoclinic Cc space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Mn(2)O5 trigonal bipyramid and  an edgeedge with one Mn(2)O5 trigonal bipyramid. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(6) atom. In the second Mn site, Mn(2) 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 and  an edgeedge with one Li(1)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one B(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one B(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.355
_cell_length_b   5.355
_cell_length_c   9.980
_cell_angle_alpha   88.994
_cell_angle_beta   91.010
_cell_angle_gamma   61.026
_symmetry_Int_Tables_number   1
_cell_volume   250.196
_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  0.128  0.837  0.668  1.0
  Li  Li1  1  0.163  0.872  0.168  1.0
  Mn  Mn2  1  0.515  0.187  0.127  1.0
  Mn  Mn3  1  0.812  0.485  0.627  1.0
  Mn  Mn4  1  0.168  0.477  0.378  1.0
  Mn  Mn5  1  0.523  0.832  0.878  1.0
  B  B6  1  0.162  0.494  0.873  1.0
  B  B7  1  0.506  0.838  0.373  1.0
  B  B8  1  0.492  0.155  0.628  1.0
  B  B9  1  0.845  0.508  0.128  1.0
  O  O10  1  0.067  0.554  0.182  1.0
  O  O11  1  0.446  0.933  0.682  1.0
  O  O12  1  0.246  0.400  0.573  1.0
  O  O13  1  0.600  0.754  0.073  1.0
  O  O14  1  0.212  0.717  0.858  1.0
  O  O15  1  0.283  0.788  0.358  1.0
  O  O16  1  0.370  0.232  0.926  1.0
  O  O17  1  0.768  0.630  0.426  1.0
  O  O18  1  0.483  0.102  0.333  1.0
  O  O19  1  0.898  0.517  0.833  1.0
  O  O20  1  0.751  0.136  0.632  1.0
  O  O21  1  0.864  0.249  0.132  1.0
[/CIF]
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The material structure described by LiMn2(BO3)2 crystallizes in the monoclinic Cc space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Mn(2)O5 trigonal bipyramid and  an edgeedge with one Mn(2)O5 trigonal bipyramid. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(6) atom. In the second Mn site, Mn(2) 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 and  an edgeedge with one Li(1)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one B(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one B(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.355
_cell_length_b   5.355
_cell_length_c   9.980
_cell_angle_alpha   88.994
_cell_angle_beta   91.010
_cell_angle_gamma   61.026
_symmetry_Int_Tables_number   1
_cell_volume   250.196
_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  0.128  0.837  0.668  1.0
  Li  Li1  1  0.163  0.872  0.168  1.0
  Mn  Mn2  1  0.515  0.187  0.127  1.0
  Mn  Mn3  1  0.812  0.485  0.627  1.0
  Mn  Mn4  1  0.168  0.477  0.378  1.0
  Mn  Mn5  1  0.523  0.832  0.878  1.0
  B  B6  1  0.162  0.494  0.873  1.0
  B  B7  1  0.506  0.838  0.373  1.0
  B  B8  1  0.492  0.155  0.628  1.0
  B  B9  1  0.845  0.508  0.128  1.0
  O  O10  1  0.067  0.554  0.182  1.0
  O  O11  1  0.446  0.933  0.682  1.0
  O  O12  1  0.246  0.400  0.573  1.0
  O  O13  1  0.600  0.754  0.073  1.0
  O  O14  1  0.212  0.717  0.858  1.0
  O  O15  1  0.283  0.788  0.358  1.0
  O  O16  1  0.370  0.232  0.926  1.0
  O  O17  1  0.768  0.630  0.426  1.0
  O  O18  1  0.483  0.102  0.333  1.0
  O  O19  1  0.898  0.517  0.833  1.0
  O  O20  1  0.751  0.136  0.632  1.0
  O  O21  1  0.864  0.249  0.132  1.0
[/CIF]
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