The material described by LiMn3(BO3)3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(17), one O(2), one O(3), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Mn(6)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(14), one O(15), one O(18), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(6)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids, and  an edgeedge with one Mn(5)O5 trigonal bipyramid. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(16), one O(17), one O(18), and one O(3) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and edges with two equivalent Mn(6)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(12), one O(4), one O(5), one O(6), and one O(8) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra and edges with two equivalent Mn(4)O5 trigonal bipyramids. In the third Mn site, Mn(3) is bonded to one O(11), one O(13), one O(15), one O(7), and one O(9) atom to form MnO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra and edges with two equivalent Mn(5)O5 trigonal bipyramids. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(12), one O(4), one O(6), and one O(8) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra and edges with two equivalent Mn(2)O5 trigonal bipyramids. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(13), one O(14), one O(15), and one O(7) atom to form MnO5 trigonal bipyramids that share  an edgeedge with one Li(2)O4 tetrahedra and edges with two equivalent Mn(3)O5 trigonal bipyramids. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(16), one O(18), one O(2), and one O(3) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. There are six inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(12) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(13), one O(14), and one O(16) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(15), one O(17), and one O(18) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(6), 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(6), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(6), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(4), and one B(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(2) and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted tetrahedral geometry to one Li(1), one Mn(2), one Mn(4), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one B(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(4), and one B(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(3), and one B(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(4) and one B(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(4), and one B(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(5), and one B(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(5), and one B(5) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one Mn(3), one Mn(5), and one B(6) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(6), and one B(5) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one B(6) atom. In the eighteenth O site, O(18) is bonded in a distorted tetrahedral geometry to one Li(2), one Mn(1), one Mn(6), and one B(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn3(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.322
_cell_length_b   5.948
_cell_length_c   12.006
_cell_angle_alpha   83.940
_cell_angle_beta   79.768
_cell_angle_gamma   86.832
_symmetry_Int_Tables_number   1
_cell_volume   371.644
_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  0.039  0.412  0.094  1.0
  Li  Li1  1  0.703  0.090  0.761  1.0
  Mn  Mn2  1  0.617  0.247  0.989  1.0
  Mn  Mn3  1  0.951  0.596  0.329  1.0
  Mn  Mn4  1  0.282  0.905  0.651  1.0
  Mn  Mn5  1  0.714  0.099  0.349  1.0
  Mn  Mn6  1  0.068  0.421  0.671  1.0
  Mn  Mn7  1  0.395  0.759  0.008  1.0
  B  B8  1  0.845  0.858  0.117  1.0
  B  B9  1  0.476  0.460  0.221  1.0
  B  B10  1  0.816  0.828  0.557  1.0
  B  B11  1  0.188  0.190  0.443  1.0
  B  B12  1  0.518  0.523  0.780  1.0
  B  B13  1  0.154  0.141  0.884  1.0
  O  O14  1  0.620  0.963  0.086  1.0
  O  O15  1  0.006  0.732  0.046  1.0
  O  O16  1  0.416  0.434  0.116  1.0
  O  O17  1  0.880  0.872  0.230  1.0
  O  O18  1  0.318  0.575  0.300  1.0
  O  O19  1  0.725  0.385  0.242  1.0
  O  O20  1  0.051  0.742  0.577  1.0
  O  O21  1  0.760  0.818  0.448  1.0
  O  O22  1  0.649  0.926  0.640  1.0
  O  O23  1  0.354  0.098  0.359  1.0
  O  O24  1  0.228  0.186  0.554  1.0
  O  O25  1  0.953  0.288  0.418  1.0
  O  O26  1  0.291  0.629  0.752  1.0
  O  O27  1  0.678  0.407  0.704  1.0
  O  O28  1  0.078  0.107  0.783  1.0
  O  O29  1  0.555  0.527  0.893  1.0
  O  O30  1  0.996  0.243  0.970  1.0
  O  O31  1  0.406  0.073  0.898  1.0
[/CIF]
.
The material described by LiMn3(BO3)3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(17), one O(2), one O(3), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Mn(6)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(14), one O(15), one O(18), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(6)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids, and  an edgeedge with one Mn(5)O5 trigonal bipyramid. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(16), one O(17), one O(18), and one O(3) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and edges with two equivalent Mn(6)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(12), one O(4), one O(5), one O(6), and one O(8) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra and edges with two equivalent Mn(4)O5 trigonal bipyramids. In the third Mn site, Mn(3) is bonded to one O(11), one O(13), one O(15), one O(7), and one O(9) atom to form MnO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra and edges with two equivalent Mn(5)O5 trigonal bipyramids. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(12), one O(4), one O(6), and one O(8) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra and edges with two equivalent Mn(2)O5 trigonal bipyramids. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(13), one O(14), one O(15), and one O(7) atom to form MnO5 trigonal bipyramids that share  an edgeedge with one Li(2)O4 tetrahedra and edges with two equivalent Mn(3)O5 trigonal bipyramids. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(16), one O(18), one O(2), and one O(3) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. There are six inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(12) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(13), one O(14), and one O(16) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(15), one O(17), and one O(18) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(6), 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(6), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(6), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(4), and one B(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(2) and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted tetrahedral geometry to one Li(1), one Mn(2), one Mn(4), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one B(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(4), and one B(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(3), and one B(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(4) and one B(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(4), and one B(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(5), and one B(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(5), and one B(5) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one Mn(3), one Mn(5), and one B(6) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(6), and one B(5) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one B(6) atom. In the eighteenth O site, O(18) is bonded in a distorted tetrahedral geometry to one Li(2), one Mn(1), one Mn(6), and one B(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn3(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.322
_cell_length_b   5.948
_cell_length_c   12.006
_cell_angle_alpha   83.940
_cell_angle_beta   79.768
_cell_angle_gamma   86.832
_symmetry_Int_Tables_number   1
_cell_volume   371.644
_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  0.039  0.412  0.094  1.0
  Li  Li1  1  0.703  0.090  0.761  1.0
  Mn  Mn2  1  0.617  0.247  0.989  1.0
  Mn  Mn3  1  0.951  0.596  0.329  1.0
  Mn  Mn4  1  0.282  0.905  0.651  1.0
  Mn  Mn5  1  0.714  0.099  0.349  1.0
  Mn  Mn6  1  0.068  0.421  0.671  1.0
  Mn  Mn7  1  0.395  0.759  0.008  1.0
  B  B8  1  0.845  0.858  0.117  1.0
  B  B9  1  0.476  0.460  0.221  1.0
  B  B10  1  0.816  0.828  0.557  1.0
  B  B11  1  0.188  0.190  0.443  1.0
  B  B12  1  0.518  0.523  0.780  1.0
  B  B13  1  0.154  0.141  0.884  1.0
  O  O14  1  0.620  0.963  0.086  1.0
  O  O15  1  0.006  0.732  0.046  1.0
  O  O16  1  0.416  0.434  0.116  1.0
  O  O17  1  0.880  0.872  0.230  1.0
  O  O18  1  0.318  0.575  0.300  1.0
  O  O19  1  0.725  0.385  0.242  1.0
  O  O20  1  0.051  0.742  0.577  1.0
  O  O21  1  0.760  0.818  0.448  1.0
  O  O22  1  0.649  0.926  0.640  1.0
  O  O23  1  0.354  0.098  0.359  1.0
  O  O24  1  0.228  0.186  0.554  1.0
  O  O25  1  0.953  0.288  0.418  1.0
  O  O26  1  0.291  0.629  0.752  1.0
  O  O27  1  0.678  0.407  0.704  1.0
  O  O28  1  0.078  0.107  0.783  1.0
  O  O29  1  0.555  0.527  0.893  1.0
  O  O30  1  0.996  0.243  0.970  1.0
  O  O31  1  0.406  0.073  0.898  1.0
[/CIF]
.