The material structure described by Li3Mn(BO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(6), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O5 square pyramids. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(5) atoms. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form distorted MnO5 square pyramids that share corners with three equivalent Li(2)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(1), 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(2), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Mn(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one B(2) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and one B(2) atom to form distorted edge-sharing OLi3MnB square pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one B(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), and one B(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one B(2) atom. is represented by the CIF file [CIF]
data_Li3Mn(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.167
_cell_length_b   6.384
_cell_length_c   7.784
_cell_angle_alpha   70.378
_cell_angle_beta   89.940
_cell_angle_gamma   88.890
_symmetry_Int_Tables_number   1
_cell_volume   241.783
_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
  B  B0  1  0.164  0.171  0.559  1.0
  B  B1  1  0.836  0.829  0.441  1.0
  B  B2  1  0.358  0.337  0.878  1.0
  B  B3  1  0.642  0.663  0.122  1.0
  Li  Li4  1  0.180  0.933  0.894  1.0
  Li  Li5  1  0.820  0.067  0.107  1.0
  Li  Li6  1  0.303  0.073  0.244  1.0
  Li  Li7  1  0.697  0.927  0.756  1.0
  Li  Li8  1  0.381  0.774  0.553  1.0
  Li  Li9  1  0.619  0.226  0.447  1.0
  Mn  Mn10  1  0.087  0.581  0.228  1.0
  Mn  Mn11  1  0.913  0.419  0.772  1.0
  O  O12  1  0.078  0.814  0.367  1.0
  O  O13  1  0.922  0.186  0.633  1.0
  O  O14  1  0.265  0.503  0.725  1.0
  O  O15  1  0.735  0.497  0.276  1.0
  O  O16  1  0.156  0.211  0.983  1.0
  O  O17  1  0.844  0.789  0.017  1.0
  O  O18  1  0.229  0.296  0.377  1.0
  O  O19  1  0.771  0.704  0.623  1.0
  O  O20  1  0.353  0.027  0.659  1.0
  O  O21  1  0.647  0.973  0.341  1.0
  O  O22  1  0.387  0.706  0.079  1.0
  O  O23  1  0.613  0.294  0.921  1.0
[/CIF]
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The material structure described by Li3Mn(BO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(6), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O5 square pyramids. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(5) atoms. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form distorted MnO5 square pyramids that share corners with three equivalent Li(2)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(1), 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(2), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Mn(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one B(2) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and one B(2) atom to form distorted edge-sharing OLi3MnB square pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one B(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), and one B(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one B(2) atom. is represented by the CIF file [CIF]
data_Li3Mn(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.167
_cell_length_b   6.384
_cell_length_c   7.784
_cell_angle_alpha   70.378
_cell_angle_beta   89.940
_cell_angle_gamma   88.890
_symmetry_Int_Tables_number   1
_cell_volume   241.783
_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
  B  B0  1  0.164  0.171  0.559  1.0
  B  B1  1  0.836  0.829  0.441  1.0
  B  B2  1  0.358  0.337  0.878  1.0
  B  B3  1  0.642  0.663  0.122  1.0
  Li  Li4  1  0.180  0.933  0.894  1.0
  Li  Li5  1  0.820  0.067  0.107  1.0
  Li  Li6  1  0.303  0.073  0.244  1.0
  Li  Li7  1  0.697  0.927  0.756  1.0
  Li  Li8  1  0.381  0.774  0.553  1.0
  Li  Li9  1  0.619  0.226  0.447  1.0
  Mn  Mn10  1  0.087  0.581  0.228  1.0
  Mn  Mn11  1  0.913  0.419  0.772  1.0
  O  O12  1  0.078  0.814  0.367  1.0
  O  O13  1  0.922  0.186  0.633  1.0
  O  O14  1  0.265  0.503  0.725  1.0
  O  O15  1  0.735  0.497  0.276  1.0
  O  O16  1  0.156  0.211  0.983  1.0
  O  O17  1  0.844  0.789  0.017  1.0
  O  O18  1  0.229  0.296  0.377  1.0
  O  O19  1  0.771  0.704  0.623  1.0
  O  O20  1  0.353  0.027  0.659  1.0
  O  O21  1  0.647  0.973  0.341  1.0
  O  O22  1  0.387  0.706  0.079  1.0
  O  O23  1  0.613  0.294  0.921  1.0
[/CIF]
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