The material described by KScF4 crystallizes in the monoclinic C2/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one F(6), two equivalent F(5), and three equivalent F(9) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one F(5), two equivalent F(6), and three equivalent F(8) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one F(1), one F(3), one F(5), one F(8), and two equivalent F(7) atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles range from 0-26°. In the second Sc site, Sc(2) is bonded to one F(2), one F(3), one F(6), one F(9), and two equivalent F(4) atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles range from 0-26°. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Sc(1) atoms. In the second F site, F(2) is bonded in a linear geometry to two equivalent Sc(2) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Sc(1) and one Sc(2) atom. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Sc(2) atoms. In the fifth F site, F(5) is bonded to one K(2), two equivalent K(1), and one Sc(1) atom to form a mixture of distorted corner and edge-sharing FK3Sc tetrahedra. In the sixth F site, F(6) is bonded to one K(1), two equivalent K(2), and one Sc(2) atom to form a mixture of distorted corner and edge-sharing FK3Sc tetrahedra. In the seventh F site, F(7) is bonded in a linear geometry to two equivalent Sc(1) atoms. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to three equivalent K(2) and one Sc(1) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to three equivalent K(1) and one Sc(2) atom. is represented by the CIF card [CIF]
data_KScF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.021
_cell_length_b   8.021
_cell_length_c   13.332
_cell_angle_alpha   72.481
_cell_angle_beta   72.481
_cell_angle_gamma   29.498
_symmetry_Int_Tables_number   1
_cell_volume   401.394
_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  0.244  0.244  0.865  1.0
  K  K1  1  0.756  0.756  0.135  1.0
  K  K2  1  0.638  0.638  0.636  1.0
  K  K3  1  0.362  0.362  0.364  1.0
  Sc  Sc4  1  0.878  0.878  0.614  1.0
  Sc  Sc5  1  0.122  0.122  0.386  1.0
  Sc  Sc6  1  0.973  0.973  0.860  1.0
  Sc  Sc7  1  0.027  0.027  0.140  1.0
  F  F8  1  0.000  0.000  0.500  1.0
  F  F9  1  0.000  0.000  0.000  1.0
  F  F10  1  0.955  0.955  0.715  1.0
  F  F11  1  0.045  0.045  0.285  1.0
  F  F12  1  0.472  0.472  0.856  1.0
  F  F13  1  0.528  0.528  0.144  1.0
  F  F14  1  0.765  0.765  0.734  1.0
  F  F15  1  0.235  0.235  0.266  1.0
  F  F16  1  0.895  0.895  0.218  1.0
  F  F17  1  0.105  0.105  0.782  1.0
  F  F18  1  0.619  0.619  0.382  1.0
  F  F19  1  0.381  0.381  0.618  1.0
  F  F20  1  0.180  0.180  0.496  1.0
  F  F21  1  0.820  0.820  0.504  1.0
  F  F22  1  0.161  0.161  0.071  1.0
  F  F23  1  0.839  0.839  0.929  1.0
[/CIF]
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The material described by KScF4 crystallizes in the monoclinic C2/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one F(6), two equivalent F(5), and three equivalent F(9) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one F(5), two equivalent F(6), and three equivalent F(8) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one F(1), one F(3), one F(5), one F(8), and two equivalent F(7) atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles range from 0-26°. In the second Sc site, Sc(2) is bonded to one F(2), one F(3), one F(6), one F(9), and two equivalent F(4) atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles range from 0-26°. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Sc(1) atoms. In the second F site, F(2) is bonded in a linear geometry to two equivalent Sc(2) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Sc(1) and one Sc(2) atom. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Sc(2) atoms. In the fifth F site, F(5) is bonded to one K(2), two equivalent K(1), and one Sc(1) atom to form a mixture of distorted corner and edge-sharing FK3Sc tetrahedra. In the sixth F site, F(6) is bonded to one K(1), two equivalent K(2), and one Sc(2) atom to form a mixture of distorted corner and edge-sharing FK3Sc tetrahedra. In the seventh F site, F(7) is bonded in a linear geometry to two equivalent Sc(1) atoms. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to three equivalent K(2) and one Sc(1) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to three equivalent K(1) and one Sc(2) atom. is represented by the CIF card [CIF]
data_KScF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.021
_cell_length_b   8.021
_cell_length_c   13.332
_cell_angle_alpha   72.481
_cell_angle_beta   72.481
_cell_angle_gamma   29.498
_symmetry_Int_Tables_number   1
_cell_volume   401.394
_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  0.244  0.244  0.865  1.0
  K  K1  1  0.756  0.756  0.135  1.0
  K  K2  1  0.638  0.638  0.636  1.0
  K  K3  1  0.362  0.362  0.364  1.0
  Sc  Sc4  1  0.878  0.878  0.614  1.0
  Sc  Sc5  1  0.122  0.122  0.386  1.0
  Sc  Sc6  1  0.973  0.973  0.860  1.0
  Sc  Sc7  1  0.027  0.027  0.140  1.0
  F  F8  1  0.000  0.000  0.500  1.0
  F  F9  1  0.000  0.000  0.000  1.0
  F  F10  1  0.955  0.955  0.715  1.0
  F  F11  1  0.045  0.045  0.285  1.0
  F  F12  1  0.472  0.472  0.856  1.0
  F  F13  1  0.528  0.528  0.144  1.0
  F  F14  1  0.765  0.765  0.734  1.0
  F  F15  1  0.235  0.235  0.266  1.0
  F  F16  1  0.895  0.895  0.218  1.0
  F  F17  1  0.105  0.105  0.782  1.0
  F  F18  1  0.619  0.619  0.382  1.0
  F  F19  1  0.381  0.381  0.618  1.0
  F  F20  1  0.180  0.180  0.496  1.0
  F  F21  1  0.820  0.820  0.504  1.0
  F  F22  1  0.161  0.161  0.071  1.0
  F  F23  1  0.839  0.839  0.929  1.0
[/CIF]
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