The material structure described by LiFeSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Fe(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Si(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Fe(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiFe2Si trigonal pyramids. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Li(1) and two equivalent Si(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.601
_cell_length_b   6.601
_cell_length_c   5.363
_cell_angle_alpha   74.652
_cell_angle_beta   74.652
_cell_angle_gamma   83.628
_symmetry_Int_Tables_number   1
_cell_volume   217.097
_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  0.748  0.252  0.250  1.0
  Li  Li1  1  0.252  0.748  0.750  1.0
  Fe  Fe2  1  0.103  0.897  0.250  1.0
  Fe  Fe3  1  0.897  0.103  0.750  1.0
  Si  Si4  1  0.615  0.793  0.269  1.0
  Si  Si5  1  0.385  0.207  0.731  1.0
  Si  Si6  1  0.793  0.615  0.769  1.0
  Si  Si7  1  0.207  0.385  0.231  1.0
  O  O8  1  0.969  0.799  0.650  1.0
  O  O9  1  0.350  0.357  0.940  1.0
  O  O10  1  0.643  0.650  0.560  1.0
  O  O11  1  0.650  0.643  0.060  1.0
  O  O12  1  0.357  0.350  0.440  1.0
  O  O13  1  0.625  0.112  0.671  1.0
  O  O14  1  0.031  0.201  0.350  1.0
  O  O15  1  0.799  0.969  0.150  1.0
  O  O16  1  0.888  0.375  0.829  1.0
  O  O17  1  0.375  0.888  0.329  1.0
  O  O18  1  0.112  0.625  0.171  1.0
  O  O19  1  0.201  0.031  0.850  1.0
[/CIF]
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The material structure described by LiFeSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Fe(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Si(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Fe(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiFe2Si trigonal pyramids. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Li(1) and two equivalent Si(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.601
_cell_length_b   6.601
_cell_length_c   5.363
_cell_angle_alpha   74.652
_cell_angle_beta   74.652
_cell_angle_gamma   83.628
_symmetry_Int_Tables_number   1
_cell_volume   217.097
_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  0.748  0.252  0.250  1.0
  Li  Li1  1  0.252  0.748  0.750  1.0
  Fe  Fe2  1  0.103  0.897  0.250  1.0
  Fe  Fe3  1  0.897  0.103  0.750  1.0
  Si  Si4  1  0.615  0.793  0.269  1.0
  Si  Si5  1  0.385  0.207  0.731  1.0
  Si  Si6  1  0.793  0.615  0.769  1.0
  Si  Si7  1  0.207  0.385  0.231  1.0
  O  O8  1  0.969  0.799  0.650  1.0
  O  O9  1  0.350  0.357  0.940  1.0
  O  O10  1  0.643  0.650  0.560  1.0
  O  O11  1  0.650  0.643  0.060  1.0
  O  O12  1  0.357  0.350  0.440  1.0
  O  O13  1  0.625  0.112  0.671  1.0
  O  O14  1  0.031  0.201  0.350  1.0
  O  O15  1  0.799  0.969  0.150  1.0
  O  O16  1  0.888  0.375  0.829  1.0
  O  O17  1  0.375  0.888  0.329  1.0
  O  O18  1  0.112  0.625  0.171  1.0
  O  O19  1  0.201  0.031  0.850  1.0
[/CIF]
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