The material described by KBeYF6 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 12-coordinate geometry to one F(2), three equivalent F(4), four equivalent F(1), and four equivalent F(3) atoms. Be(1) is bonded in a tetrahedral geometry to one F(2), one F(4), and two equivalent F(1) atoms. Y(1) is bonded in a 8-coordinate geometry to one F(2), one F(4), two equivalent F(1), and four equivalent F(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to two equivalent K(1), one Be(1), and one Y(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one K(1), one Be(1), and one Y(1) atom. In the third F site, F(3) is bonded to two equivalent K(1) and two equivalent Y(1) atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to three equivalent K(1), one Be(1), and one Y(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KYBeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.866
_cell_length_b   6.464
_cell_length_c   7.134
_cell_angle_alpha   67.101
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.140
_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
  K  K0  1  0.250  0.071  0.796  1.0
  K  K1  1  0.750  0.929  0.204  1.0
  Y  Y2  1  0.250  0.388  0.181  1.0
  Y  Y3  1  0.750  0.612  0.819  1.0
  Be  Be4  1  0.250  0.768  0.464  1.0
  Be  Be5  1  0.750  0.232  0.536  1.0
  F  F6  1  0.465  0.768  0.595  1.0
  F  F7  1  0.535  0.232  0.405  1.0
  F  F8  1  0.965  0.232  0.405  1.0
  F  F9  1  0.035  0.768  0.595  1.0
  F  F10  1  0.250  0.559  0.409  1.0
  F  F11  1  0.750  0.441  0.591  1.0
  F  F12  1  0.499  0.680  0.034  1.0
  F  F13  1  0.501  0.320  0.966  1.0
  F  F14  1  0.999  0.320  0.966  1.0
  F  F15  1  0.001  0.680  0.034  1.0
  F  F16  1  0.250  0.986  0.264  1.0
  F  F17  1  0.750  0.014  0.736  1.0
[/CIF]
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The material described by KBeYF6 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 12-coordinate geometry to one F(2), three equivalent F(4), four equivalent F(1), and four equivalent F(3) atoms. Be(1) is bonded in a tetrahedral geometry to one F(2), one F(4), and two equivalent F(1) atoms. Y(1) is bonded in a 8-coordinate geometry to one F(2), one F(4), two equivalent F(1), and four equivalent F(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to two equivalent K(1), one Be(1), and one Y(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one K(1), one Be(1), and one Y(1) atom. In the third F site, F(3) is bonded to two equivalent K(1) and two equivalent Y(1) atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to three equivalent K(1), one Be(1), and one Y(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KYBeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.866
_cell_length_b   6.464
_cell_length_c   7.134
_cell_angle_alpha   67.101
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.140
_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
  K  K0  1  0.250  0.071  0.796  1.0
  K  K1  1  0.750  0.929  0.204  1.0
  Y  Y2  1  0.250  0.388  0.181  1.0
  Y  Y3  1  0.750  0.612  0.819  1.0
  Be  Be4  1  0.250  0.768  0.464  1.0
  Be  Be5  1  0.750  0.232  0.536  1.0
  F  F6  1  0.465  0.768  0.595  1.0
  F  F7  1  0.535  0.232  0.405  1.0
  F  F8  1  0.965  0.232  0.405  1.0
  F  F9  1  0.035  0.768  0.595  1.0
  F  F10  1  0.250  0.559  0.409  1.0
  F  F11  1  0.750  0.441  0.591  1.0
  F  F12  1  0.499  0.680  0.034  1.0
  F  F13  1  0.501  0.320  0.966  1.0
  F  F14  1  0.999  0.320  0.966  1.0
  F  F15  1  0.001  0.680  0.034  1.0
  F  F16  1  0.250  0.986  0.264  1.0
  F  F17  1  0.750  0.014  0.736  1.0
[/CIF]
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