The material described by LiCrSi2O6 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. Cr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Cr(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 Cr(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded to one Li(1), two equivalent Cr(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiCr2Si trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCr(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.355
_cell_length_b   6.542
_cell_length_c   6.543
_cell_angle_alpha   83.688
_cell_angle_beta   74.807
_cell_angle_gamma   74.764
_symmetry_Int_Tables_number   1
_cell_volume   213.227
_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
  Cr  Cr0  1  0.250  0.907  0.093  1.0
  Cr  Cr1  1  0.750  0.093  0.907  1.0
  Li  Li2  1  0.250  0.259  0.741  1.0
  Li  Li3  1  0.750  0.741  0.259  1.0
  O  O4  1  0.055  0.642  0.647  1.0
  O  O5  1  0.556  0.646  0.642  1.0
  O  O6  1  0.945  0.358  0.353  1.0
  O  O7  1  0.444  0.354  0.358  1.0
  O  O8  1  0.851  0.031  0.201  1.0
  O  O9  1  0.149  0.969  0.799  1.0
  O  O10  1  0.351  0.201  0.030  1.0
  O  O11  1  0.649  0.799  0.970  1.0
  O  O12  1  0.829  0.371  0.890  1.0
  O  O13  1  0.171  0.629  0.110  1.0
  O  O14  1  0.329  0.890  0.371  1.0
  O  O15  1  0.671  0.110  0.629  1.0
  Si  Si16  1  0.234  0.389  0.207  1.0
  Si  Si17  1  0.766  0.611  0.793  1.0
  Si  Si18  1  0.734  0.207  0.389  1.0
  Si  Si19  1  0.266  0.793  0.611  1.0
[/CIF]
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The material described by LiCrSi2O6 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. Cr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Cr(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 Cr(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded to one Li(1), two equivalent Cr(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiCr2Si trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCr(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.355
_cell_length_b   6.542
_cell_length_c   6.543
_cell_angle_alpha   83.688
_cell_angle_beta   74.807
_cell_angle_gamma   74.764
_symmetry_Int_Tables_number   1
_cell_volume   213.227
_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
  Cr  Cr0  1  0.250  0.907  0.093  1.0
  Cr  Cr1  1  0.750  0.093  0.907  1.0
  Li  Li2  1  0.250  0.259  0.741  1.0
  Li  Li3  1  0.750  0.741  0.259  1.0
  O  O4  1  0.055  0.642  0.647  1.0
  O  O5  1  0.556  0.646  0.642  1.0
  O  O6  1  0.945  0.358  0.353  1.0
  O  O7  1  0.444  0.354  0.358  1.0
  O  O8  1  0.851  0.031  0.201  1.0
  O  O9  1  0.149  0.969  0.799  1.0
  O  O10  1  0.351  0.201  0.030  1.0
  O  O11  1  0.649  0.799  0.970  1.0
  O  O12  1  0.829  0.371  0.890  1.0
  O  O13  1  0.171  0.629  0.110  1.0
  O  O14  1  0.329  0.890  0.371  1.0
  O  O15  1  0.671  0.110  0.629  1.0
  Si  Si16  1  0.234  0.389  0.207  1.0
  Si  Si17  1  0.766  0.611  0.793  1.0
  Si  Si18  1  0.734  0.207  0.389  1.0
  Si  Si19  1  0.266  0.793  0.611  1.0
[/CIF]
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