The structure described by LiMnBO3 crystallizes in the hexagonal P-6 space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with six equivalent Mn(1)O5 trigonal bipyramids. Mn(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted MnO5 trigonal bipyramids that share corners with six equivalent Li(1)O4 tetrahedra and edges with two equivalent Mn(1)O5 trigonal bipyramids. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the third B site, B(3) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Mn(1), and one B(1) atom to form distorted OLiMn2B tetrahedra that share corners with three equivalent O(3)LiMn2B tetrahedra, corners with four equivalent O(2)Li2MnB tetrahedra, corners with four equivalent O(1)LiMn2B tetrahedra, and  an edgeedge with one O(3)LiMn2B tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(1), and one B(2) atom to form distorted OLi2MnB tetrahedra that share corners with four equivalent O(2)Li2MnB tetrahedra, corners with four equivalent O(1)LiMn2B tetrahedra, and corners with four equivalent O(3)LiMn2B tetrahedra. In the third O site, O(3) is bonded to one Li(1), two equivalent Mn(1), and one B(3) atom to form distorted OLiMn2B tetrahedra that share corners with three equivalent O(1)LiMn2B tetrahedra, corners with four equivalent O(2)Li2MnB tetrahedra, corners with four equivalent O(3)LiMn2B tetrahedra, and  an edgeedge with one O(1)LiMn2B tetrahedra. is represented by the CIF card [CIF]
data_LiMnBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.195
_cell_length_b   8.270
_cell_length_c   8.270
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.240
_cell_formula_units_Z   3
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  0.500  0.333  0.667  1.0
  B  B1  1  0.000  0.000  0.000  1.0
  B  B2  1  0.500  0.667  0.333  1.0
  Li  Li3  1  0.500  0.016  0.717  1.0
  Li  Li4  1  0.500  0.701  0.984  1.0
  Li  Li5  1  0.500  0.283  0.299  1.0
  Mn  Mn6  1  0.000  0.372  0.010  1.0
  Mn  Mn7  1  0.000  0.639  0.628  1.0
  Mn  Mn8  1  1.000  0.990  0.361  1.0
  O  O9  1  0.500  0.439  0.578  1.0
  O  O10  1  0.500  0.422  0.860  1.0
  O  O11  1  0.500  0.140  0.561  1.0
  O  O12  1  0.000  0.806  0.921  1.0
  O  O13  1  0.000  0.079  0.885  1.0
  O  O14  1  0.000  0.115  0.194  1.0
  O  O15  1  0.500  0.473  0.221  1.0
  O  O16  1  0.500  0.779  0.252  1.0
  O  O17  1  0.500  0.748  0.527  1.0
[/CIF]
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The structure described by LiMnBO3 crystallizes in the hexagonal P-6 space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with six equivalent Mn(1)O5 trigonal bipyramids. Mn(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted MnO5 trigonal bipyramids that share corners with six equivalent Li(1)O4 tetrahedra and edges with two equivalent Mn(1)O5 trigonal bipyramids. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the third B site, B(3) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Mn(1), and one B(1) atom to form distorted OLiMn2B tetrahedra that share corners with three equivalent O(3)LiMn2B tetrahedra, corners with four equivalent O(2)Li2MnB tetrahedra, corners with four equivalent O(1)LiMn2B tetrahedra, and  an edgeedge with one O(3)LiMn2B tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(1), and one B(2) atom to form distorted OLi2MnB tetrahedra that share corners with four equivalent O(2)Li2MnB tetrahedra, corners with four equivalent O(1)LiMn2B tetrahedra, and corners with four equivalent O(3)LiMn2B tetrahedra. In the third O site, O(3) is bonded to one Li(1), two equivalent Mn(1), and one B(3) atom to form distorted OLiMn2B tetrahedra that share corners with three equivalent O(1)LiMn2B tetrahedra, corners with four equivalent O(2)Li2MnB tetrahedra, corners with four equivalent O(3)LiMn2B tetrahedra, and  an edgeedge with one O(1)LiMn2B tetrahedra. is represented by the CIF card [CIF]
data_LiMnBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.195
_cell_length_b   8.270
_cell_length_c   8.270
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.240
_cell_formula_units_Z   3
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  0.500  0.333  0.667  1.0
  B  B1  1  0.000  0.000  0.000  1.0
  B  B2  1  0.500  0.667  0.333  1.0
  Li  Li3  1  0.500  0.016  0.717  1.0
  Li  Li4  1  0.500  0.701  0.984  1.0
  Li  Li5  1  0.500  0.283  0.299  1.0
  Mn  Mn6  1  0.000  0.372  0.010  1.0
  Mn  Mn7  1  0.000  0.639  0.628  1.0
  Mn  Mn8  1  1.000  0.990  0.361  1.0
  O  O9  1  0.500  0.439  0.578  1.0
  O  O10  1  0.500  0.422  0.860  1.0
  O  O11  1  0.500  0.140  0.561  1.0
  O  O12  1  0.000  0.806  0.921  1.0
  O  O13  1  0.000  0.079  0.885  1.0
  O  O14  1  0.000  0.115  0.194  1.0
  O  O15  1  0.500  0.473  0.221  1.0
  O  O16  1  0.500  0.779  0.252  1.0
  O  O17  1  0.500  0.748  0.527  1.0
[/CIF]
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