The material structure described by KLiAl2Si4(O5F)2 crystallizes in the monoclinic C2/m space group. K(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form KO12 cuboctahedra that share edges with six equivalent K(1)O12 cuboctahedra and edges with twelve equivalent Si(1)O4 tetrahedra. Li(1) is bonded to four equivalent O(2) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with four equivalent Si(1)O4 tetrahedra and edges with six equivalent Al(1)O4F2 octahedra. Al(1) is bonded to four equivalent O(2) and two equivalent F(1) atoms to form AlO4F2 octahedra that share corners with four equivalent Si(1)O4 tetrahedra, edges with three equivalent Li(1)O4F2 octahedra, and edges with three equivalent Al(1)O4F2 octahedra. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share  a cornercorner with one Li(1)O4F2 octahedra, corners with two equivalent Al(1)O4F2 octahedra, corners with three equivalent Si(1)O4 tetrahedra, and edges with three equivalent K(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 55-65°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded to one Li(1), two equivalent Al(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiAl2Si trigonal pyramids. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1) and two equivalent Si(1) atoms. F(1) is bonded in a trigonal non-coplanar geometry to one Li(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_KLiAl2Si4(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.333
_cell_length_b   5.333
_cell_length_c   10.392
_cell_angle_alpha   84.560
_cell_angle_beta   84.560
_cell_angle_gamma   119.961
_symmetry_Int_Tables_number   1
_cell_volume   251.456
_cell_formula_units_Z   1
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
  K  K0  1  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Al  Al2  1  0.830  0.170  0.500  1.0
  Al  Al3  1  0.170  0.830  0.500  1.0
  Si  Si4  1  0.587  0.250  0.231  1.0
  Si  Si5  1  0.413  0.750  0.769  1.0
  Si  Si6  1  0.750  0.413  0.769  1.0
  Si  Si7  1  0.250  0.587  0.231  1.0
  O  O8  1  0.430  0.942  0.168  1.0
  O  O9  1  0.570  0.058  0.832  1.0
  O  O10  1  0.058  0.570  0.832  1.0
  O  O11  1  0.942  0.430  0.168  1.0
  O  O12  1  0.537  0.175  0.396  1.0
  O  O13  1  0.463  0.825  0.604  1.0
  O  O14  1  0.825  0.463  0.604  1.0
  O  O15  1  0.175  0.537  0.396  1.0
  O  O16  1  0.455  0.455  0.175  1.0
  O  O17  1  0.545  0.545  0.825  1.0
  F  F18  1  0.886  0.886  0.408  1.0
  F  F19  1  0.114  0.114  0.592  1.0
[/CIF]
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The material structure described by KLiAl2Si4(O5F)2 crystallizes in the monoclinic C2/m space group. K(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form KO12 cuboctahedra that share edges with six equivalent K(1)O12 cuboctahedra and edges with twelve equivalent Si(1)O4 tetrahedra. Li(1) is bonded to four equivalent O(2) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with four equivalent Si(1)O4 tetrahedra and edges with six equivalent Al(1)O4F2 octahedra. Al(1) is bonded to four equivalent O(2) and two equivalent F(1) atoms to form AlO4F2 octahedra that share corners with four equivalent Si(1)O4 tetrahedra, edges with three equivalent Li(1)O4F2 octahedra, and edges with three equivalent Al(1)O4F2 octahedra. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share  a cornercorner with one Li(1)O4F2 octahedra, corners with two equivalent Al(1)O4F2 octahedra, corners with three equivalent Si(1)O4 tetrahedra, and edges with three equivalent K(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 55-65°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded to one Li(1), two equivalent Al(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiAl2Si trigonal pyramids. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1) and two equivalent Si(1) atoms. F(1) is bonded in a trigonal non-coplanar geometry to one Li(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_KLiAl2Si4(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.333
_cell_length_b   5.333
_cell_length_c   10.392
_cell_angle_alpha   84.560
_cell_angle_beta   84.560
_cell_angle_gamma   119.961
_symmetry_Int_Tables_number   1
_cell_volume   251.456
_cell_formula_units_Z   1
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
  K  K0  1  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Al  Al2  1  0.830  0.170  0.500  1.0
  Al  Al3  1  0.170  0.830  0.500  1.0
  Si  Si4  1  0.587  0.250  0.231  1.0
  Si  Si5  1  0.413  0.750  0.769  1.0
  Si  Si6  1  0.750  0.413  0.769  1.0
  Si  Si7  1  0.250  0.587  0.231  1.0
  O  O8  1  0.430  0.942  0.168  1.0
  O  O9  1  0.570  0.058  0.832  1.0
  O  O10  1  0.058  0.570  0.832  1.0
  O  O11  1  0.942  0.430  0.168  1.0
  O  O12  1  0.537  0.175  0.396  1.0
  O  O13  1  0.463  0.825  0.604  1.0
  O  O14  1  0.825  0.463  0.604  1.0
  O  O15  1  0.175  0.537  0.396  1.0
  O  O16  1  0.455  0.455  0.175  1.0
  O  O17  1  0.545  0.545  0.825  1.0
  F  F18  1  0.886  0.886  0.408  1.0
  F  F19  1  0.114  0.114  0.592  1.0
[/CIF]
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