The compound described by CaCo6(OF5)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(2), one F(4), one F(8), and one F(9) atom. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(2), one F(1), one F(2), one F(4), and one F(8) atom. In the second Co site, Co(2) is bonded to one O(1), one F(1), one F(10), one F(3), one F(7), and one F(8) atom to form CoOF5 octahedra that share corners with four equivalent Co(6)OF5 octahedra and  an edgeedge with one Co(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the third Co site, Co(3) is bonded to one F(10), one F(2), one F(3), one F(5), one F(6), and one F(9) atom to form a mixture of corner and edge-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(1), one F(7), and one F(8) atom. In the fifth Co site, Co(5) is bonded to one O(2), one F(2), one F(4), one F(5), one F(6), and one F(9) atom to form CoOF5 octahedra that share corners with four equivalent Co(3)F6 octahedra and  an edgeedge with one Co(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the sixth Co site, Co(6) is bonded to one O(1), one F(10), one F(3), one F(5), one F(6), and one F(7) atom to form CoOF5 octahedra that share corners with four equivalent Co(3)F6 octahedra, corners with four equivalent Co(2)OF5 octahedra, and  an edgeedge with one Co(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Ca(1), one Co(1), one Co(4), and one Co(5) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Co(1), one Co(2), and one Co(4) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Co(1), one Co(3), and one Co(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Co(2), one Co(3), and one Co(6) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Ca(1), one Co(1), and one Co(5) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Co(2), one Co(4), and one Co(6) atom. In the eighth F site, F(8) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Co(1), one Co(2), and one Co(4) atom. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Ca(1), one Co(3), and one Co(5) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one Co(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCo6(OF5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.886
_cell_length_b   5.150
_cell_length_c   9.625
_cell_angle_alpha   89.178
_cell_angle_beta   89.689
_cell_angle_gamma   93.990
_symmetry_Int_Tables_number   1
_cell_volume   241.586
_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
  Ca  Ca0  1  0.548  0.035  0.009  1.0
  Co  Co1  1  0.034  0.590  0.012  1.0
  Co  Co2  1  0.037  0.073  0.341  1.0
  Co  Co3  1  0.980  0.027  0.656  1.0
  Co  Co4  1  0.552  0.520  0.200  1.0
  Co  Co5  1  0.491  0.506  0.812  1.0
  Co  Co6  1  0.480  0.535  0.489  1.0
  O  O7  1  0.315  0.354  0.331  1.0
  O  O8  1  0.649  0.621  0.001  1.0
  F  F9  1  0.209  0.833  0.152  1.0
  F  F10  1  0.205  0.797  0.841  1.0
  F  F11  1  0.203  0.854  0.506  1.0
  F  F12  1  0.215  0.287  0.951  1.0
  F  F13  1  0.275  0.336  0.656  1.0
  F  F14  1  0.698  0.708  0.656  1.0
  F  F15  1  0.727  0.771  0.335  1.0
  F  F16  1  0.831  0.240  0.166  1.0
  F  F17  1  0.736  0.189  0.807  1.0
  F  F18  1  0.803  0.226  0.500  1.0
[/CIF]
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The compound described by CaCo6(OF5)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(2), one F(4), one F(8), and one F(9) atom. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(2), one F(1), one F(2), one F(4), and one F(8) atom. In the second Co site, Co(2) is bonded to one O(1), one F(1), one F(10), one F(3), one F(7), and one F(8) atom to form CoOF5 octahedra that share corners with four equivalent Co(6)OF5 octahedra and  an edgeedge with one Co(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the third Co site, Co(3) is bonded to one F(10), one F(2), one F(3), one F(5), one F(6), and one F(9) atom to form a mixture of corner and edge-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(1), one F(7), and one F(8) atom. In the fifth Co site, Co(5) is bonded to one O(2), one F(2), one F(4), one F(5), one F(6), and one F(9) atom to form CoOF5 octahedra that share corners with four equivalent Co(3)F6 octahedra and  an edgeedge with one Co(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the sixth Co site, Co(6) is bonded to one O(1), one F(10), one F(3), one F(5), one F(6), and one F(7) atom to form CoOF5 octahedra that share corners with four equivalent Co(3)F6 octahedra, corners with four equivalent Co(2)OF5 octahedra, and  an edgeedge with one Co(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Ca(1), one Co(1), one Co(4), and one Co(5) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Co(1), one Co(2), and one Co(4) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Co(1), one Co(3), and one Co(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Co(2), one Co(3), and one Co(6) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Ca(1), one Co(1), and one Co(5) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Co(2), one Co(4), and one Co(6) atom. In the eighth F site, F(8) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Co(1), one Co(2), and one Co(4) atom. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Ca(1), one Co(3), and one Co(5) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one Co(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCo6(OF5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.886
_cell_length_b   5.150
_cell_length_c   9.625
_cell_angle_alpha   89.178
_cell_angle_beta   89.689
_cell_angle_gamma   93.990
_symmetry_Int_Tables_number   1
_cell_volume   241.586
_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
  Ca  Ca0  1  0.548  0.035  0.009  1.0
  Co  Co1  1  0.034  0.590  0.012  1.0
  Co  Co2  1  0.037  0.073  0.341  1.0
  Co  Co3  1  0.980  0.027  0.656  1.0
  Co  Co4  1  0.552  0.520  0.200  1.0
  Co  Co5  1  0.491  0.506  0.812  1.0
  Co  Co6  1  0.480  0.535  0.489  1.0
  O  O7  1  0.315  0.354  0.331  1.0
  O  O8  1  0.649  0.621  0.001  1.0
  F  F9  1  0.209  0.833  0.152  1.0
  F  F10  1  0.205  0.797  0.841  1.0
  F  F11  1  0.203  0.854  0.506  1.0
  F  F12  1  0.215  0.287  0.951  1.0
  F  F13  1  0.275  0.336  0.656  1.0
  F  F14  1  0.698  0.708  0.656  1.0
  F  F15  1  0.727  0.771  0.335  1.0
  F  F16  1  0.831  0.240  0.166  1.0
  F  F17  1  0.736  0.189  0.807  1.0
  F  F18  1  0.803  0.226  0.500  1.0
[/CIF]
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