The material described by LiKYF5 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to one F(2), two equivalent F(1), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. Li(1) is bonded to one F(1), one F(2), and two equivalent F(5) atoms to form distorted corner-sharing LiF4 tetrahedra. Y(1) is bonded in a 8-coordinate geometry to one F(1), one F(5), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded to two equivalent K(1), one Li(1), and one Y(1) atom to form distorted FK2LiY tetrahedra that share corners with two equivalent F(1)K2LiY tetrahedra, corners with four equivalent F(3)K2Y2 tetrahedra, and  an edgeedge with one F(3)K2Y2 tetrahedra. In the second F site, F(2) is bonded in a 3-coordinate geometry to one K(1), one Li(1), and two equivalent Y(1) atoms. In the third F site, F(3) is bonded to two equivalent K(1) and two equivalent Y(1) atoms to form distorted FK2Y2 tetrahedra that share corners with four equivalent F(1)K2LiY tetrahedra,  an edgeedge with one F(1)K2LiY tetrahedra, and edges with two equivalent F(3)K2Y2 tetrahedra. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Y(1) atoms. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to two equivalent K(1), two equivalent Li(1), and one Y(1) atom. is represented by the CIF file [CIF]
data_KLiYF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.913
_cell_length_b   6.392
_cell_length_c   6.550
_cell_angle_alpha   66.276
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   456.637
_cell_formula_units_Z   4
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  0.849  0.037  0.947  1.0
  K  K1  1  0.651  0.537  0.947  1.0
  K  K2  1  0.349  0.463  0.053  1.0
  K  K3  1  0.151  0.963  0.053  1.0
  Li  Li4  1  0.745  0.462  0.441  1.0
  Li  Li5  1  0.755  0.962  0.441  1.0
  Li  Li6  1  0.255  0.538  0.559  1.0
  Li  Li7  1  0.245  0.038  0.559  1.0
  Y  Y8  1  0.998  0.320  0.318  1.0
  Y  Y9  1  0.002  0.680  0.682  1.0
  Y  Y10  1  0.502  0.820  0.318  1.0
  Y  Y11  1  0.498  0.180  0.682  1.0
  F  F12  1  0.674  0.279  0.713  1.0
  F  F13  1  0.605  0.965  0.536  1.0
  F  F14  1  0.326  0.721  0.287  1.0
  F  F15  1  0.007  0.327  0.955  1.0
  F  F16  1  0.174  0.221  0.287  1.0
  F  F17  1  0.395  0.035  0.464  1.0
  F  F18  1  0.895  0.465  0.536  1.0
  F  F19  1  0.532  0.453  0.335  1.0
  F  F20  1  0.805  0.278  0.279  1.0
  F  F21  1  0.305  0.222  0.721  1.0
  F  F22  1  0.468  0.547  0.665  1.0
  F  F23  1  0.993  0.673  0.045  1.0
  F  F24  1  0.195  0.722  0.721  1.0
  F  F25  1  0.507  0.173  0.045  1.0
  F  F26  1  0.968  0.953  0.335  1.0
  F  F27  1  0.695  0.778  0.279  1.0
  F  F28  1  0.032  0.047  0.665  1.0
  F  F29  1  0.826  0.779  0.713  1.0
  F  F30  1  0.105  0.535  0.464  1.0
  F  F31  1  0.493  0.827  0.955  1.0
[/CIF]
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The material described by LiKYF5 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 9-coordinate geometry to one F(2), two equivalent F(1), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. Li(1) is bonded to one F(1), one F(2), and two equivalent F(5) atoms to form distorted corner-sharing LiF4 tetrahedra. Y(1) is bonded in a 8-coordinate geometry to one F(1), one F(5), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded to two equivalent K(1), one Li(1), and one Y(1) atom to form distorted FK2LiY tetrahedra that share corners with two equivalent F(1)K2LiY tetrahedra, corners with four equivalent F(3)K2Y2 tetrahedra, and  an edgeedge with one F(3)K2Y2 tetrahedra. In the second F site, F(2) is bonded in a 3-coordinate geometry to one K(1), one Li(1), and two equivalent Y(1) atoms. In the third F site, F(3) is bonded to two equivalent K(1) and two equivalent Y(1) atoms to form distorted FK2Y2 tetrahedra that share corners with four equivalent F(1)K2LiY tetrahedra,  an edgeedge with one F(1)K2LiY tetrahedra, and edges with two equivalent F(3)K2Y2 tetrahedra. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Y(1) atoms. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to two equivalent K(1), two equivalent Li(1), and one Y(1) atom. is represented by the CIF file [CIF]
data_KLiYF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.913
_cell_length_b   6.392
_cell_length_c   6.550
_cell_angle_alpha   66.276
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   456.637
_cell_formula_units_Z   4
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  0.849  0.037  0.947  1.0
  K  K1  1  0.651  0.537  0.947  1.0
  K  K2  1  0.349  0.463  0.053  1.0
  K  K3  1  0.151  0.963  0.053  1.0
  Li  Li4  1  0.745  0.462  0.441  1.0
  Li  Li5  1  0.755  0.962  0.441  1.0
  Li  Li6  1  0.255  0.538  0.559  1.0
  Li  Li7  1  0.245  0.038  0.559  1.0
  Y  Y8  1  0.998  0.320  0.318  1.0
  Y  Y9  1  0.002  0.680  0.682  1.0
  Y  Y10  1  0.502  0.820  0.318  1.0
  Y  Y11  1  0.498  0.180  0.682  1.0
  F  F12  1  0.674  0.279  0.713  1.0
  F  F13  1  0.605  0.965  0.536  1.0
  F  F14  1  0.326  0.721  0.287  1.0
  F  F15  1  0.007  0.327  0.955  1.0
  F  F16  1  0.174  0.221  0.287  1.0
  F  F17  1  0.395  0.035  0.464  1.0
  F  F18  1  0.895  0.465  0.536  1.0
  F  F19  1  0.532  0.453  0.335  1.0
  F  F20  1  0.805  0.278  0.279  1.0
  F  F21  1  0.305  0.222  0.721  1.0
  F  F22  1  0.468  0.547  0.665  1.0
  F  F23  1  0.993  0.673  0.045  1.0
  F  F24  1  0.195  0.722  0.721  1.0
  F  F25  1  0.507  0.173  0.045  1.0
  F  F26  1  0.968  0.953  0.335  1.0
  F  F27  1  0.695  0.778  0.279  1.0
  F  F28  1  0.032  0.047  0.665  1.0
  F  F29  1  0.826  0.779  0.713  1.0
  F  F30  1  0.105  0.535  0.464  1.0
  F  F31  1  0.493  0.827  0.955  1.0
[/CIF]
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