The compound described by LiScSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Sc(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form ScO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Sc(1)O6 octahedra. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the second O site, O(2) is bonded to one Li(1), two equivalent Sc(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiSc2Si trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Sc(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiSc(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.730
_cell_length_b   6.730
_cell_length_c   5.414
_cell_angle_alpha   74.868
_cell_angle_beta   74.868
_cell_angle_gamma   84.686
_symmetry_Int_Tables_number   1
_cell_volume   228.425
_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  0.752  0.248  0.250  1.0
  Li  Li1  1  0.248  0.752  0.750  1.0
  Sc  Sc2  1  0.108  0.892  0.250  1.0
  Sc  Sc3  1  0.892  0.108  0.750  1.0
  Si  Si4  1  0.212  0.385  0.222  1.0
  Si  Si5  1  0.788  0.615  0.778  1.0
  Si  Si6  1  0.385  0.212  0.722  1.0
  Si  Si7  1  0.615  0.788  0.278  1.0
  O  O8  1  0.643  0.651  0.060  1.0
  O  O9  1  0.651  0.643  0.560  1.0
  O  O10  1  0.357  0.349  0.940  1.0
  O  O11  1  0.349  0.357  0.440  1.0
  O  O12  1  0.205  0.036  0.842  1.0
  O  O13  1  0.875  0.380  0.845  1.0
  O  O14  1  0.795  0.964  0.158  1.0
  O  O15  1  0.036  0.205  0.342  1.0
  O  O16  1  0.964  0.795  0.658  1.0
  O  O17  1  0.125  0.620  0.155  1.0
  O  O18  1  0.380  0.875  0.345  1.0
  O  O19  1  0.620  0.125  0.655  1.0
[/CIF]
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The compound described by LiScSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Sc(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form ScO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Sc(1)O6 octahedra. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the second O site, O(2) is bonded to one Li(1), two equivalent Sc(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiSc2Si trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Sc(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiSc(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.730
_cell_length_b   6.730
_cell_length_c   5.414
_cell_angle_alpha   74.868
_cell_angle_beta   74.868
_cell_angle_gamma   84.686
_symmetry_Int_Tables_number   1
_cell_volume   228.425
_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  0.752  0.248  0.250  1.0
  Li  Li1  1  0.248  0.752  0.750  1.0
  Sc  Sc2  1  0.108  0.892  0.250  1.0
  Sc  Sc3  1  0.892  0.108  0.750  1.0
  Si  Si4  1  0.212  0.385  0.222  1.0
  Si  Si5  1  0.788  0.615  0.778  1.0
  Si  Si6  1  0.385  0.212  0.722  1.0
  Si  Si7  1  0.615  0.788  0.278  1.0
  O  O8  1  0.643  0.651  0.060  1.0
  O  O9  1  0.651  0.643  0.560  1.0
  O  O10  1  0.357  0.349  0.940  1.0
  O  O11  1  0.349  0.357  0.440  1.0
  O  O12  1  0.205  0.036  0.842  1.0
  O  O13  1  0.875  0.380  0.845  1.0
  O  O14  1  0.795  0.964  0.158  1.0
  O  O15  1  0.036  0.205  0.342  1.0
  O  O16  1  0.964  0.795  0.658  1.0
  O  O17  1  0.125  0.620  0.155  1.0
  O  O18  1  0.380  0.875  0.345  1.0
  O  O19  1  0.620  0.125  0.655  1.0
[/CIF]
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