The material described by LiY3(SiO4)2F2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), and one F(1) atom. Si(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Y(2) and one Si(1) atom. In the second O site, O(4) is bonded to one Li(1), one Y(1), one Y(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiY2Si trigonal pyramids. In the third O site, O(1) is bonded to one Li(1), one Y(1), one Y(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiY2Si tetrahedra. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Y(2), and one Si(1) atom. F(1) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one Y(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiY3Si2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.266
_cell_length_b   9.266
_cell_length_c   11.754
_cell_angle_alpha   50.665
_cell_angle_beta   50.665
_cell_angle_gamma   30.951
_symmetry_Int_Tables_number   1
_cell_volume   390.989
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Y  Y2  1  0.787  0.213  0.250  1.0
  Y  Y3  1  0.213  0.787  0.750  1.0
  Y  Y4  1  0.673  0.080  0.092  1.0
  Y  Y5  1  0.920  0.327  0.408  1.0
  Y  Y6  1  0.327  0.920  0.908  1.0
  Y  Y7  1  0.080  0.673  0.592  1.0
  Si  Si8  1  0.087  0.633  0.293  1.0
  Si  Si9  1  0.367  0.913  0.207  1.0
  Si  Si10  1  0.913  0.367  0.707  1.0
  Si  Si11  1  0.633  0.087  0.793  1.0
  O  O12  1  0.426  0.311  0.285  1.0
  O  O13  1  0.689  0.574  0.215  1.0
  O  O14  1  0.574  0.689  0.715  1.0
  O  O15  1  0.311  0.426  0.785  1.0
  O  O16  1  0.049  0.879  0.139  1.0
  O  O17  1  0.121  0.951  0.361  1.0
  O  O18  1  0.951  0.121  0.861  1.0
  O  O19  1  0.879  0.049  0.639  1.0
  O  O20  1  0.881  0.671  0.290  1.0
  O  O21  1  0.329  0.119  0.210  1.0
  O  O22  1  0.119  0.329  0.710  1.0
  O  O23  1  0.671  0.881  0.790  1.0
  O  O24  1  0.932  0.771  0.429  1.0
  O  O25  1  0.229  0.068  0.071  1.0
  O  O26  1  0.068  0.229  0.571  1.0
  O  O27  1  0.771  0.932  0.929  1.0
  F  F28  1  0.533  0.316  0.479  1.0
  F  F29  1  0.684  0.467  0.021  1.0
  F  F30  1  0.467  0.684  0.521  1.0
  F  F31  1  0.316  0.533  0.979  1.0
[/CIF]
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The material described by LiY3(SiO4)2F2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), and one F(1) atom. Si(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Y(2) and one Si(1) atom. In the second O site, O(4) is bonded to one Li(1), one Y(1), one Y(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiY2Si trigonal pyramids. In the third O site, O(1) is bonded to one Li(1), one Y(1), one Y(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiY2Si tetrahedra. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Y(2), and one Si(1) atom. F(1) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one Y(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiY3Si2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.266
_cell_length_b   9.266
_cell_length_c   11.754
_cell_angle_alpha   50.665
_cell_angle_beta   50.665
_cell_angle_gamma   30.951
_symmetry_Int_Tables_number   1
_cell_volume   390.989
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Y  Y2  1  0.787  0.213  0.250  1.0
  Y  Y3  1  0.213  0.787  0.750  1.0
  Y  Y4  1  0.673  0.080  0.092  1.0
  Y  Y5  1  0.920  0.327  0.408  1.0
  Y  Y6  1  0.327  0.920  0.908  1.0
  Y  Y7  1  0.080  0.673  0.592  1.0
  Si  Si8  1  0.087  0.633  0.293  1.0
  Si  Si9  1  0.367  0.913  0.207  1.0
  Si  Si10  1  0.913  0.367  0.707  1.0
  Si  Si11  1  0.633  0.087  0.793  1.0
  O  O12  1  0.426  0.311  0.285  1.0
  O  O13  1  0.689  0.574  0.215  1.0
  O  O14  1  0.574  0.689  0.715  1.0
  O  O15  1  0.311  0.426  0.785  1.0
  O  O16  1  0.049  0.879  0.139  1.0
  O  O17  1  0.121  0.951  0.361  1.0
  O  O18  1  0.951  0.121  0.861  1.0
  O  O19  1  0.879  0.049  0.639  1.0
  O  O20  1  0.881  0.671  0.290  1.0
  O  O21  1  0.329  0.119  0.210  1.0
  O  O22  1  0.119  0.329  0.710  1.0
  O  O23  1  0.671  0.881  0.790  1.0
  O  O24  1  0.932  0.771  0.429  1.0
  O  O25  1  0.229  0.068  0.071  1.0
  O  O26  1  0.068  0.229  0.571  1.0
  O  O27  1  0.771  0.932  0.929  1.0
  F  F28  1  0.533  0.316  0.479  1.0
  F  F29  1  0.684  0.467  0.021  1.0
  F  F30  1  0.467  0.684  0.521  1.0
  F  F31  1  0.316  0.533  0.979  1.0
[/CIF]
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