The material structure described by Li3Sc(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-77°. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra and edges with two equivalent Li(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Sc(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Sc(1), and one B(1) atom to form distorted corner-sharing OLi2ScB tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Sc(1), and one B(1) atom. is represented by the CIF file [CIF]
data_Li3Sc(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.000
_cell_length_b   4.823
_cell_length_c   9.504
_cell_angle_alpha   60.171
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   238.614
_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  0.250  0.687  0.797  1.0
  Li  Li1  1  0.250  0.687  0.297  1.0
  Li  Li2  1  0.750  0.313  0.703  1.0
  Li  Li3  1  0.750  0.313  0.203  1.0
  Li  Li4  1  0.500  0.000  0.000  1.0
  Li  Li5  1  0.000  0.000  0.500  1.0
  Sc  Sc6  1  0.500  0.000  0.500  1.0
  Sc  Sc7  1  0.000  0.000  0.000  1.0
  B  B8  1  0.805  0.610  0.375  1.0
  B  B9  1  0.305  0.390  0.125  1.0
  B  B10  1  0.195  0.390  0.625  1.0
  B  B11  1  0.695  0.610  0.875  1.0
  O  O12  1  0.586  0.633  0.740  1.0
  O  O13  1  0.914  0.633  0.240  1.0
  O  O14  1  0.253  0.692  0.499  1.0
  O  O15  1  0.753  0.308  0.001  1.0
  O  O16  1  0.238  0.124  0.610  1.0
  O  O17  1  0.414  0.367  0.260  1.0
  O  O18  1  0.747  0.308  0.501  1.0
  O  O19  1  0.247  0.692  0.999  1.0
  O  O20  1  0.086  0.367  0.760  1.0
  O  O21  1  0.262  0.124  0.110  1.0
  O  O22  1  0.738  0.876  0.890  1.0
  O  O23  1  0.762  0.876  0.390  1.0
[/CIF]
.
The material structure described by Li3Sc(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-77°. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra and edges with two equivalent Li(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Sc(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Sc(1), and one B(1) atom to form distorted corner-sharing OLi2ScB tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Sc(1), and one B(1) atom. is represented by the CIF file [CIF]
data_Li3Sc(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.000
_cell_length_b   4.823
_cell_length_c   9.504
_cell_angle_alpha   60.171
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   238.614
_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  0.250  0.687  0.797  1.0
  Li  Li1  1  0.250  0.687  0.297  1.0
  Li  Li2  1  0.750  0.313  0.703  1.0
  Li  Li3  1  0.750  0.313  0.203  1.0
  Li  Li4  1  0.500  0.000  0.000  1.0
  Li  Li5  1  0.000  0.000  0.500  1.0
  Sc  Sc6  1  0.500  0.000  0.500  1.0
  Sc  Sc7  1  0.000  0.000  0.000  1.0
  B  B8  1  0.805  0.610  0.375  1.0
  B  B9  1  0.305  0.390  0.125  1.0
  B  B10  1  0.195  0.390  0.625  1.0
  B  B11  1  0.695  0.610  0.875  1.0
  O  O12  1  0.586  0.633  0.740  1.0
  O  O13  1  0.914  0.633  0.240  1.0
  O  O14  1  0.253  0.692  0.499  1.0
  O  O15  1  0.753  0.308  0.001  1.0
  O  O16  1  0.238  0.124  0.610  1.0
  O  O17  1  0.414  0.367  0.260  1.0
  O  O18  1  0.747  0.308  0.501  1.0
  O  O19  1  0.247  0.692  0.999  1.0
  O  O20  1  0.086  0.367  0.760  1.0
  O  O21  1  0.262  0.124  0.110  1.0
  O  O22  1  0.738  0.876  0.890  1.0
  O  O23  1  0.762  0.876  0.390  1.0
[/CIF]
.