The material structure described by K3Co2F7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to four equivalent F(1) and five equivalent F(2) atoms. In the second K site, K(2) is bonded to four equivalent F(3) and eight equivalent F(1) atoms to form KF12 cuboctahedra that share corners with four equivalent K(2)F12 cuboctahedra, faces with four equivalent K(2)F12 cuboctahedra, and faces with eight equivalent Co(1)F6 octahedra. Co(1) is bonded to one F(2), one F(3), and four equivalent F(1) atoms to form CoF6 octahedra that share corners with five equivalent Co(1)F6 octahedra and faces with four equivalent K(2)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent K(1), two equivalent K(2), and two equivalent Co(1) atoms to form distorted FK4Co2 octahedra that share corners with six equivalent F(2)K5Co octahedra, corners with eight equivalent F(1)K4Co2 octahedra, edges with three equivalent F(1)K4Co2 octahedra, faces with two equivalent F(2)K5Co octahedra, and faces with four equivalent F(1)K4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second F site, F(2) is bonded to five equivalent K(1) and one Co(1) atom to form distorted FK5Co octahedra that share corners with four equivalent F(2)K5Co octahedra, corners with twelve equivalent F(1)K4Co2 octahedra, edges with eight equivalent F(2)K5Co octahedra, and faces with four equivalent F(1)K4Co2 octahedra. The corner-sharing octahedral tilt angles range from 7-56°. In the third F site, F(3) is bonded in a distorted linear geometry to four equivalent K(2) and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3Co2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.802
_cell_length_b   10.802
_cell_length_c   10.802
_cell_angle_alpha   158.300
_cell_angle_beta   158.300
_cell_angle_gamma   30.878
_symmetry_Int_Tables_number   1
_cell_volume   172.220
_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  0.683  0.683  0.000  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  K  K2  1  0.317  0.317  0.000  1.0
  Co  Co3  1  0.096  0.096  0.000  1.0
  Co  Co4  1  0.904  0.904  0.000  1.0
  F  F5  1  0.095  0.595  0.500  1.0
  F  F6  1  0.808  0.808  0.000  1.0
  F  F7  1  0.405  0.905  0.500  1.0
  F  F8  1  0.905  0.405  0.500  1.0
  F  F9  1  0.000  0.000  0.000  1.0
  F  F10  1  0.192  0.192  0.000  1.0
  F  F11  1  0.595  0.095  0.500  1.0
[/CIF]
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The material structure described by K3Co2F7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to four equivalent F(1) and five equivalent F(2) atoms. In the second K site, K(2) is bonded to four equivalent F(3) and eight equivalent F(1) atoms to form KF12 cuboctahedra that share corners with four equivalent K(2)F12 cuboctahedra, faces with four equivalent K(2)F12 cuboctahedra, and faces with eight equivalent Co(1)F6 octahedra. Co(1) is bonded to one F(2), one F(3), and four equivalent F(1) atoms to form CoF6 octahedra that share corners with five equivalent Co(1)F6 octahedra and faces with four equivalent K(2)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent K(1), two equivalent K(2), and two equivalent Co(1) atoms to form distorted FK4Co2 octahedra that share corners with six equivalent F(2)K5Co octahedra, corners with eight equivalent F(1)K4Co2 octahedra, edges with three equivalent F(1)K4Co2 octahedra, faces with two equivalent F(2)K5Co octahedra, and faces with four equivalent F(1)K4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second F site, F(2) is bonded to five equivalent K(1) and one Co(1) atom to form distorted FK5Co octahedra that share corners with four equivalent F(2)K5Co octahedra, corners with twelve equivalent F(1)K4Co2 octahedra, edges with eight equivalent F(2)K5Co octahedra, and faces with four equivalent F(1)K4Co2 octahedra. The corner-sharing octahedral tilt angles range from 7-56°. In the third F site, F(3) is bonded in a distorted linear geometry to four equivalent K(2) and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3Co2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.802
_cell_length_b   10.802
_cell_length_c   10.802
_cell_angle_alpha   158.300
_cell_angle_beta   158.300
_cell_angle_gamma   30.878
_symmetry_Int_Tables_number   1
_cell_volume   172.220
_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  0.683  0.683  0.000  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  K  K2  1  0.317  0.317  0.000  1.0
  Co  Co3  1  0.096  0.096  0.000  1.0
  Co  Co4  1  0.904  0.904  0.000  1.0
  F  F5  1  0.095  0.595  0.500  1.0
  F  F6  1  0.808  0.808  0.000  1.0
  F  F7  1  0.405  0.905  0.500  1.0
  F  F8  1  0.905  0.405  0.500  1.0
  F  F9  1  0.000  0.000  0.000  1.0
  F  F10  1  0.192  0.192  0.000  1.0
  F  F11  1  0.595  0.095  0.500  1.0
[/CIF]
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