The crystal structure described by CoF3 crystallizes in the monoclinic C2 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. In the second Co site, Co(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form distorted corner-sharing CoF6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 29-33°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Co(1) and one Co(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Co(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Co(1) and one Co(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Co(1) and one Co(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.995
_cell_length_b   4.995
_cell_length_c   7.011
_cell_angle_alpha   89.293
_cell_angle_beta   89.293
_cell_angle_gamma   60.892
_symmetry_Int_Tables_number   1
_cell_volume   152.835
_cell_formula_units_Z   3
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
  Co  Co0  1  0.338  0.331  0.339  1.0
  Co  Co1  1  0.005  0.995  0.000  1.0
  Co  Co2  1  0.669  0.662  0.661  1.0
  F  F3  1  0.925  0.727  0.826  1.0
  F  F4  1  0.007  0.378  0.501  1.0
  F  F5  1  0.316  0.941  0.825  1.0
  F  F6  1  0.726  0.326  0.825  1.0
  F  F7  1  0.273  0.075  0.174  1.0
  F  F8  1  0.386  0.614  0.500  1.0
  F  F9  1  0.622  0.993  0.499  1.0
  F  F10  1  0.059  0.684  0.175  1.0
  F  F11  1  0.674  0.274  0.175  1.0
[/CIF]
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The crystal structure described by CoF3 crystallizes in the monoclinic C2 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. In the second Co site, Co(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form distorted corner-sharing CoF6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 29-33°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Co(1) and one Co(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Co(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Co(1) and one Co(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Co(1) and one Co(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.995
_cell_length_b   4.995
_cell_length_c   7.011
_cell_angle_alpha   89.293
_cell_angle_beta   89.293
_cell_angle_gamma   60.892
_symmetry_Int_Tables_number   1
_cell_volume   152.835
_cell_formula_units_Z   3
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
  Co  Co0  1  0.338  0.331  0.339  1.0
  Co  Co1  1  0.005  0.995  0.000  1.0
  Co  Co2  1  0.669  0.662  0.661  1.0
  F  F3  1  0.925  0.727  0.826  1.0
  F  F4  1  0.007  0.378  0.501  1.0
  F  F5  1  0.316  0.941  0.825  1.0
  F  F6  1  0.726  0.326  0.825  1.0
  F  F7  1  0.273  0.075  0.174  1.0
  F  F8  1  0.386  0.614  0.500  1.0
  F  F9  1  0.622  0.993  0.499  1.0
  F  F10  1  0.059  0.684  0.175  1.0
  F  F11  1  0.674  0.274  0.175  1.0
[/CIF]
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