The structure described by LiMnBO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, corners with four equivalent B(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and  an edgeedge with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-63°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with two equivalent B(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-63°. B(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-66°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Mn(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Mn(1), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one B(1) atom. is represented by the CIF file [CIF]
data_LiMnBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.359
_cell_length_b   5.886
_cell_length_c   9.973
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.863
_cell_formula_units_Z   4
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  0.483  0.750  0.224  1.0
  Li  Li1  1  0.983  0.250  0.276  1.0
  Li  Li2  1  0.017  0.750  0.724  1.0
  Li  Li3  1  0.517  0.250  0.776  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Mn  Mn5  1  0.000  0.500  0.000  1.0
  Mn  Mn6  1  0.500  0.000  0.500  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  B  B8  1  0.412  0.250  0.087  1.0
  B  B9  1  0.912  0.750  0.413  1.0
  B  B10  1  0.088  0.250  0.587  1.0
  B  B11  1  0.588  0.750  0.913  1.0
  O  O12  1  0.749  0.750  0.058  1.0
  O  O13  1  0.749  0.250  0.079  1.0
  O  O14  1  0.284  0.458  0.144  1.0
  O  O15  1  0.284  0.042  0.144  1.0
  O  O16  1  0.784  0.542  0.356  1.0
  O  O17  1  0.784  0.958  0.356  1.0
  O  O18  1  0.249  0.750  0.421  1.0
  O  O19  1  0.249  0.250  0.442  1.0
  O  O20  1  0.751  0.750  0.558  1.0
  O  O21  1  0.751  0.250  0.579  1.0
  O  O22  1  0.216  0.042  0.644  1.0
  O  O23  1  0.216  0.458  0.644  1.0
  O  O24  1  0.716  0.542  0.856  1.0
  O  O25  1  0.716  0.958  0.856  1.0
  O  O26  1  0.251  0.750  0.921  1.0
  O  O27  1  0.251  0.250  0.942  1.0
[/CIF]
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The structure described by LiMnBO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, corners with four equivalent B(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and  an edgeedge with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-63°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with two equivalent B(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-63°. B(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-66°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Mn(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Mn(1), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one B(1) atom. is represented by the CIF file [CIF]
data_LiMnBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.359
_cell_length_b   5.886
_cell_length_c   9.973
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.863
_cell_formula_units_Z   4
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  0.483  0.750  0.224  1.0
  Li  Li1  1  0.983  0.250  0.276  1.0
  Li  Li2  1  0.017  0.750  0.724  1.0
  Li  Li3  1  0.517  0.250  0.776  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Mn  Mn5  1  0.000  0.500  0.000  1.0
  Mn  Mn6  1  0.500  0.000  0.500  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  B  B8  1  0.412  0.250  0.087  1.0
  B  B9  1  0.912  0.750  0.413  1.0
  B  B10  1  0.088  0.250  0.587  1.0
  B  B11  1  0.588  0.750  0.913  1.0
  O  O12  1  0.749  0.750  0.058  1.0
  O  O13  1  0.749  0.250  0.079  1.0
  O  O14  1  0.284  0.458  0.144  1.0
  O  O15  1  0.284  0.042  0.144  1.0
  O  O16  1  0.784  0.542  0.356  1.0
  O  O17  1  0.784  0.958  0.356  1.0
  O  O18  1  0.249  0.750  0.421  1.0
  O  O19  1  0.249  0.250  0.442  1.0
  O  O20  1  0.751  0.750  0.558  1.0
  O  O21  1  0.751  0.250  0.579  1.0
  O  O22  1  0.216  0.042  0.644  1.0
  O  O23  1  0.216  0.458  0.644  1.0
  O  O24  1  0.716  0.542  0.856  1.0
  O  O25  1  0.716  0.958  0.856  1.0
  O  O26  1  0.251  0.750  0.921  1.0
  O  O27  1  0.251  0.250  0.942  1.0
[/CIF]
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