The compound described by K3FeF3 crystallizes in the triclinic P1 space group. There are six inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one F(4), one F(6), two equivalent F(1), and two equivalent F(3) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one F(4), one F(5), one F(6), and two equivalent F(2) atoms. In the third K site, K(3) is bonded in a T-shaped geometry to one F(1), one F(3), and one F(4) atom. In the fourth K site, K(4) is bonded in a T-shaped geometry to one F(2), one F(5), and one F(6) atom. In the fifth K site, K(5) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(5), and two equivalent F(4) atoms. In the sixth K site, K(6) is bonded in a 5-coordinate geometry to one F(1), one F(2), one F(5), and two equivalent F(6) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a T-shaped geometry to one F(1), one F(3), and one F(6) atom. In the second Fe site, Fe(2) is bonded in a T-shaped geometry to one F(2), one F(4), and one F(5) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to one K(3), one K(5), one K(6), two equivalent K(1), and one Fe(1) atom. In the second F site, F(2) is bonded to one K(4), one K(5), one K(6), two equivalent K(2), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing FK5Fe octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the third F site, F(3) is bonded in a 5-coordinate geometry to one K(3), one K(5), two equivalent K(1), and one Fe(1) atom. In the fourth F site, F(4) is bonded in a 6-coordinate geometry to one K(1), one K(2), one K(3), two equivalent K(5), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a 5-coordinate geometry to one K(2), one K(4), one K(5), one K(6), and one Fe(2) atom. In the sixth F site, F(6) is bonded to one K(1), one K(2), one K(4), two equivalent K(6), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing FK5Fe octahedra. The corner-sharing octahedral tilt angles range from 6-15°. is represented by the CIF card [CIF]
data_K3FeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.942
_cell_length_b   6.175
_cell_length_c   10.083
_cell_angle_alpha   81.963
_cell_angle_beta   78.821
_cell_angle_gamma   64.740
_symmetry_Int_Tables_number   1
_cell_volume   327.544
_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  0.654  0.606  0.123  1.0
  K  K1  1  0.134  0.134  0.622  1.0
  K  K2  1  0.267  0.243  0.247  1.0
  K  K3  1  0.766  0.743  0.751  1.0
  K  K4  1  0.877  0.878  0.378  1.0
  K  K5  1  0.381  0.371  0.865  1.0
  Fe  Fe6  1  0.053  0.977  0.988  1.0
  Fe  Fe7  1  0.544  0.491  0.491  1.0
  F  F8  1  0.133  0.635  0.094  1.0
  F  F9  1  0.653  0.160  0.620  1.0
  F  F10  1  0.715  0.089  0.131  1.0
  F  F11  1  0.391  0.850  0.405  1.0
  F  F12  1  0.177  0.554  0.596  1.0
  F  F13  1  0.905  0.338  0.900  1.0
[/CIF]
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The compound described by K3FeF3 crystallizes in the triclinic P1 space group. There are six inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one F(4), one F(6), two equivalent F(1), and two equivalent F(3) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one F(4), one F(5), one F(6), and two equivalent F(2) atoms. In the third K site, K(3) is bonded in a T-shaped geometry to one F(1), one F(3), and one F(4) atom. In the fourth K site, K(4) is bonded in a T-shaped geometry to one F(2), one F(5), and one F(6) atom. In the fifth K site, K(5) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(5), and two equivalent F(4) atoms. In the sixth K site, K(6) is bonded in a 5-coordinate geometry to one F(1), one F(2), one F(5), and two equivalent F(6) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a T-shaped geometry to one F(1), one F(3), and one F(6) atom. In the second Fe site, Fe(2) is bonded in a T-shaped geometry to one F(2), one F(4), and one F(5) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to one K(3), one K(5), one K(6), two equivalent K(1), and one Fe(1) atom. In the second F site, F(2) is bonded to one K(4), one K(5), one K(6), two equivalent K(2), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing FK5Fe octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the third F site, F(3) is bonded in a 5-coordinate geometry to one K(3), one K(5), two equivalent K(1), and one Fe(1) atom. In the fourth F site, F(4) is bonded in a 6-coordinate geometry to one K(1), one K(2), one K(3), two equivalent K(5), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a 5-coordinate geometry to one K(2), one K(4), one K(5), one K(6), and one Fe(2) atom. In the sixth F site, F(6) is bonded to one K(1), one K(2), one K(4), two equivalent K(6), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing FK5Fe octahedra. The corner-sharing octahedral tilt angles range from 6-15°. is represented by the CIF card [CIF]
data_K3FeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.942
_cell_length_b   6.175
_cell_length_c   10.083
_cell_angle_alpha   81.963
_cell_angle_beta   78.821
_cell_angle_gamma   64.740
_symmetry_Int_Tables_number   1
_cell_volume   327.544
_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  0.654  0.606  0.123  1.0
  K  K1  1  0.134  0.134  0.622  1.0
  K  K2  1  0.267  0.243  0.247  1.0
  K  K3  1  0.766  0.743  0.751  1.0
  K  K4  1  0.877  0.878  0.378  1.0
  K  K5  1  0.381  0.371  0.865  1.0
  Fe  Fe6  1  0.053  0.977  0.988  1.0
  Fe  Fe7  1  0.544  0.491  0.491  1.0
  F  F8  1  0.133  0.635  0.094  1.0
  F  F9  1  0.653  0.160  0.620  1.0
  F  F10  1  0.715  0.089  0.131  1.0
  F  F11  1  0.391  0.850  0.405  1.0
  F  F12  1  0.177  0.554  0.596  1.0
  F  F13  1  0.905  0.338  0.900  1.0
[/CIF]
.