The material described by KSc2F7 crystallizes in the orthorhombic Cmmm space group. K(1) is bonded in a 10-coordinate geometry to two equivalent F(1) and eight equivalent F(2) atoms. Sc(1) is bonded to one F(3), two equivalent F(1), and four equivalent F(2) atoms to form a mixture of edge and corner-sharing ScF7 pentagonal bipyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one K(1) and two equivalent Sc(1) atoms. In the second F site, F(2) is bonded to two equivalent K(1) and two equivalent Sc(1) atoms to form a mixture of distorted edge, face, and corner-sharing FK2Sc2 tetrahedra. In the third F site, F(3) is bonded in a linear geometry to two equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_KSc2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.048
_cell_length_b   6.224
_cell_length_c   6.224
_cell_angle_alpha   116.570
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   140.275
_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
  Sc  Sc1  1  0.500  0.693  0.307  1.0
  Sc  Sc2  1  0.500  0.307  0.693  1.0
  F  F3  1  0.000  0.703  0.297  1.0
  F  F4  1  0.000  0.297  0.703  1.0
  F  F5  1  0.500  0.045  0.333  1.0
  F  F6  1  0.500  0.955  0.667  1.0
  F  F7  1  0.500  0.333  0.045  1.0
  F  F8  1  0.500  0.667  0.955  1.0
  F  F9  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by KSc2F7 crystallizes in the orthorhombic Cmmm space group. K(1) is bonded in a 10-coordinate geometry to two equivalent F(1) and eight equivalent F(2) atoms. Sc(1) is bonded to one F(3), two equivalent F(1), and four equivalent F(2) atoms to form a mixture of edge and corner-sharing ScF7 pentagonal bipyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one K(1) and two equivalent Sc(1) atoms. In the second F site, F(2) is bonded to two equivalent K(1) and two equivalent Sc(1) atoms to form a mixture of distorted edge, face, and corner-sharing FK2Sc2 tetrahedra. In the third F site, F(3) is bonded in a linear geometry to two equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_KSc2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.048
_cell_length_b   6.224
_cell_length_c   6.224
_cell_angle_alpha   116.570
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   140.275
_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
  Sc  Sc1  1  0.500  0.693  0.307  1.0
  Sc  Sc2  1  0.500  0.307  0.693  1.0
  F  F3  1  0.000  0.703  0.297  1.0
  F  F4  1  0.000  0.297  0.703  1.0
  F  F5  1  0.500  0.045  0.333  1.0
  F  F6  1  0.500  0.955  0.667  1.0
  F  F7  1  0.500  0.333  0.045  1.0
  F  F8  1  0.500  0.667  0.955  1.0
  F  F9  1  0.500  0.500  0.500  1.0
[/CIF]
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