The material described by K5Sc3F14 crystallizes in the tetragonal P4/mnc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a body-centered cubic geometry to eight equivalent F(3) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the second Sc site, Sc(2) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent K(2), one Sc(1), and one Sc(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to four equivalent K(2) and one Sc(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one Sc(2) atom. is represented by the CIF card [CIF]
data_K5Sc3F14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.765
_cell_length_b   7.765
_cell_length_c   11.880
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   716.260
_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  0.000  0.000  0.500  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  K  K2  1  0.214  0.714  0.250  1.0
  K  K3  1  0.786  0.286  0.750  1.0
  K  K4  1  0.786  0.286  0.250  1.0
  K  K5  1  0.286  0.214  0.250  1.0
  K  K6  1  0.214  0.714  0.750  1.0
  K  K7  1  0.714  0.786  0.750  1.0
  K  K8  1  0.714  0.786  0.250  1.0
  K  K9  1  0.286  0.214  0.750  1.0
  Sc  Sc10  1  0.000  0.000  0.000  1.0
  Sc  Sc11  1  0.500  0.500  0.500  1.0
  Sc  Sc12  1  0.000  0.500  0.000  1.0
  Sc  Sc13  1  0.500  0.000  0.000  1.0
  Sc  Sc14  1  0.500  0.000  0.500  1.0
  Sc  Sc15  1  0.000  0.500  0.500  1.0
  F  F16  1  0.248  0.083  0.000  1.0
  F  F17  1  0.752  0.917  0.000  1.0
  F  F18  1  0.917  0.248  0.000  1.0
  F  F19  1  0.252  0.583  0.500  1.0
  F  F20  1  0.083  0.752  0.000  1.0
  F  F21  1  0.748  0.417  0.500  1.0
  F  F22  1  0.583  0.748  0.500  1.0
  F  F23  1  0.417  0.252  0.500  1.0
  F  F24  1  0.000  0.000  0.169  1.0
  F  F25  1  0.000  0.000  0.831  1.0
  F  F26  1  0.500  0.500  0.331  1.0
  F  F27  1  0.500  0.500  0.669  1.0
  F  F28  1  0.048  0.321  0.382  1.0
  F  F29  1  0.952  0.679  0.618  1.0
  F  F30  1  0.952  0.679  0.382  1.0
  F  F31  1  0.679  0.048  0.382  1.0
  F  F32  1  0.452  0.821  0.118  1.0
  F  F33  1  0.048  0.321  0.618  1.0
  F  F34  1  0.321  0.952  0.618  1.0
  F  F35  1  0.548  0.179  0.882  1.0
  F  F36  1  0.321  0.952  0.382  1.0
  F  F37  1  0.548  0.179  0.118  1.0
  F  F38  1  0.679  0.048  0.618  1.0
  F  F39  1  0.452  0.821  0.882  1.0
  F  F40  1  0.821  0.548  0.118  1.0
  F  F41  1  0.179  0.452  0.882  1.0
  F  F42  1  0.179  0.452  0.118  1.0
  F  F43  1  0.821  0.548  0.882  1.0
[/CIF]
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The material described by K5Sc3F14 crystallizes in the tetragonal P4/mnc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a body-centered cubic geometry to eight equivalent F(3) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the second Sc site, Sc(2) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent K(2), one Sc(1), and one Sc(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to four equivalent K(2) and one Sc(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one Sc(2) atom. is represented by the CIF card [CIF]
data_K5Sc3F14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.765
_cell_length_b   7.765
_cell_length_c   11.880
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   716.260
_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  0.000  0.000  0.500  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  K  K2  1  0.214  0.714  0.250  1.0
  K  K3  1  0.786  0.286  0.750  1.0
  K  K4  1  0.786  0.286  0.250  1.0
  K  K5  1  0.286  0.214  0.250  1.0
  K  K6  1  0.214  0.714  0.750  1.0
  K  K7  1  0.714  0.786  0.750  1.0
  K  K8  1  0.714  0.786  0.250  1.0
  K  K9  1  0.286  0.214  0.750  1.0
  Sc  Sc10  1  0.000  0.000  0.000  1.0
  Sc  Sc11  1  0.500  0.500  0.500  1.0
  Sc  Sc12  1  0.000  0.500  0.000  1.0
  Sc  Sc13  1  0.500  0.000  0.000  1.0
  Sc  Sc14  1  0.500  0.000  0.500  1.0
  Sc  Sc15  1  0.000  0.500  0.500  1.0
  F  F16  1  0.248  0.083  0.000  1.0
  F  F17  1  0.752  0.917  0.000  1.0
  F  F18  1  0.917  0.248  0.000  1.0
  F  F19  1  0.252  0.583  0.500  1.0
  F  F20  1  0.083  0.752  0.000  1.0
  F  F21  1  0.748  0.417  0.500  1.0
  F  F22  1  0.583  0.748  0.500  1.0
  F  F23  1  0.417  0.252  0.500  1.0
  F  F24  1  0.000  0.000  0.169  1.0
  F  F25  1  0.000  0.000  0.831  1.0
  F  F26  1  0.500  0.500  0.331  1.0
  F  F27  1  0.500  0.500  0.669  1.0
  F  F28  1  0.048  0.321  0.382  1.0
  F  F29  1  0.952  0.679  0.618  1.0
  F  F30  1  0.952  0.679  0.382  1.0
  F  F31  1  0.679  0.048  0.382  1.0
  F  F32  1  0.452  0.821  0.118  1.0
  F  F33  1  0.048  0.321  0.618  1.0
  F  F34  1  0.321  0.952  0.618  1.0
  F  F35  1  0.548  0.179  0.882  1.0
  F  F36  1  0.321  0.952  0.382  1.0
  F  F37  1  0.548  0.179  0.118  1.0
  F  F38  1  0.679  0.048  0.618  1.0
  F  F39  1  0.452  0.821  0.882  1.0
  F  F40  1  0.821  0.548  0.118  1.0
  F  F41  1  0.179  0.452  0.882  1.0
  F  F42  1  0.179  0.452  0.118  1.0
  F  F43  1  0.821  0.548  0.882  1.0
[/CIF]
.