The material 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 5-coordinate geometry to one O(1), one O(2), one O(6), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(3), one O(5), one O(6), and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Mn(1)O5 square pyramid and  an edgeedge with one Mn(1)O5 square pyramid. 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  a cornercorner with one Li(3)O4 trigonal pyramid and  an edgeedge with one Li(3)O4 trigonal pyramid. 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(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one B(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one B(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(2), one Mn(1), and one B(1) atom to form distorted edge-sharing OLi3MnB square pyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), and one B(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Mn(1), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.189
_cell_length_b   6.476
_cell_length_c   7.787
_cell_angle_alpha   109.980
_cell_angle_beta   91.099
_cell_angle_gamma   90.979
_symmetry_Int_Tables_number   1
_cell_volume   245.797
_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  0.140  0.831  0.617  1.0
  B  B1  1  0.860  0.169  0.383  1.0
  B  B2  1  0.662  0.318  0.055  1.0
  B  B3  1  0.338  0.682  0.945  1.0
  Li  Li4  1  0.887  0.721  0.067  1.0
  Li  Li5  1  0.113  0.279  0.933  1.0
  Li  Li6  1  0.662  0.571  0.381  1.0
  Li  Li7  1  0.338  0.429  0.619  1.0
  Li  Li8  1  0.831  0.508  0.717  1.0
  Li  Li9  1  0.169  0.492  0.283  1.0
  Mn  Mn10  1  0.582  0.919  0.723  1.0
  Mn  Mn11  1  0.418  0.081  0.277  1.0
  O  O12  1  0.765  0.981  0.250  1.0
  O  O13  1  0.235  0.019  0.750  1.0
  O  O14  1  0.267  0.814  0.121  1.0
  O  O15  1  0.732  0.186  0.879  1.0
  O  O16  1  0.885  0.769  0.587  1.0
  O  O17  1  0.115  0.231  0.413  1.0
  O  O18  1  0.340  0.700  0.520  1.0
  O  O19  1  0.660  0.300  0.480  1.0
  O  O20  1  0.848  0.466  0.156  1.0
  O  O21  1  0.152  0.534  0.844  1.0
  O  O22  1  0.577  0.697  0.872  1.0
  O  O23  1  0.423  0.303  0.128  1.0
[/CIF]
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The material 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 5-coordinate geometry to one O(1), one O(2), one O(6), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(3), one O(5), one O(6), and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Mn(1)O5 square pyramid and  an edgeedge with one Mn(1)O5 square pyramid. 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  a cornercorner with one Li(3)O4 trigonal pyramid and  an edgeedge with one Li(3)O4 trigonal pyramid. 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(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one B(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one B(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(2), one Mn(1), and one B(1) atom to form distorted edge-sharing OLi3MnB square pyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), and one B(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Mn(1), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.189
_cell_length_b   6.476
_cell_length_c   7.787
_cell_angle_alpha   109.980
_cell_angle_beta   91.099
_cell_angle_gamma   90.979
_symmetry_Int_Tables_number   1
_cell_volume   245.797
_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  0.140  0.831  0.617  1.0
  B  B1  1  0.860  0.169  0.383  1.0
  B  B2  1  0.662  0.318  0.055  1.0
  B  B3  1  0.338  0.682  0.945  1.0
  Li  Li4  1  0.887  0.721  0.067  1.0
  Li  Li5  1  0.113  0.279  0.933  1.0
  Li  Li6  1  0.662  0.571  0.381  1.0
  Li  Li7  1  0.338  0.429  0.619  1.0
  Li  Li8  1  0.831  0.508  0.717  1.0
  Li  Li9  1  0.169  0.492  0.283  1.0
  Mn  Mn10  1  0.582  0.919  0.723  1.0
  Mn  Mn11  1  0.418  0.081  0.277  1.0
  O  O12  1  0.765  0.981  0.250  1.0
  O  O13  1  0.235  0.019  0.750  1.0
  O  O14  1  0.267  0.814  0.121  1.0
  O  O15  1  0.732  0.186  0.879  1.0
  O  O16  1  0.885  0.769  0.587  1.0
  O  O17  1  0.115  0.231  0.413  1.0
  O  O18  1  0.340  0.700  0.520  1.0
  O  O19  1  0.660  0.300  0.480  1.0
  O  O20  1  0.848  0.466  0.156  1.0
  O  O21  1  0.152  0.534  0.844  1.0
  O  O22  1  0.577  0.697  0.872  1.0
  O  O23  1  0.423  0.303  0.128  1.0
[/CIF]
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