The structure described by NaCoF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent F(2) and six equivalent F(1) atoms. Co(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles range from 36-37°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Co(1) atoms. In the second F site, F(2) is bonded to two equivalent Na(1) and two equivalent Co(1) atoms to form distorted corner-sharing FNa2Co2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCoF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.369
_cell_length_b   5.575
_cell_length_c   7.704
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.602
_cell_formula_units_Z   4
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
  Na  Na0  1  0.018  0.939  0.750  1.0
  Na  Na1  1  0.518  0.561  0.250  1.0
  Na  Na2  1  0.482  0.439  0.750  1.0
  Na  Na3  1  0.982  0.061  0.250  1.0
  Co  Co4  1  0.500  0.000  0.500  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  Co  Co6  1  0.000  0.500  0.000  1.0
  Co  Co7  1  0.500  0.000  0.000  1.0
  F  F8  1  0.692  0.303  0.441  1.0
  F  F9  1  0.192  0.197  0.559  1.0
  F  F10  1  0.808  0.803  0.059  1.0
  F  F11  1  0.308  0.697  0.941  1.0
  F  F12  1  0.308  0.697  0.559  1.0
  F  F13  1  0.808  0.803  0.441  1.0
  F  F14  1  0.192  0.197  0.941  1.0
  F  F15  1  0.692  0.303  0.059  1.0
  F  F16  1  0.113  0.460  0.250  1.0
  F  F17  1  0.613  0.040  0.750  1.0
  F  F18  1  0.387  0.960  0.250  1.0
  F  F19  1  0.887  0.540  0.750  1.0
[/CIF]
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The structure described by NaCoF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent F(2) and six equivalent F(1) atoms. Co(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles range from 36-37°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Co(1) atoms. In the second F site, F(2) is bonded to two equivalent Na(1) and two equivalent Co(1) atoms to form distorted corner-sharing FNa2Co2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCoF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.369
_cell_length_b   5.575
_cell_length_c   7.704
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.602
_cell_formula_units_Z   4
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
  Na  Na0  1  0.018  0.939  0.750  1.0
  Na  Na1  1  0.518  0.561  0.250  1.0
  Na  Na2  1  0.482  0.439  0.750  1.0
  Na  Na3  1  0.982  0.061  0.250  1.0
  Co  Co4  1  0.500  0.000  0.500  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  Co  Co6  1  0.000  0.500  0.000  1.0
  Co  Co7  1  0.500  0.000  0.000  1.0
  F  F8  1  0.692  0.303  0.441  1.0
  F  F9  1  0.192  0.197  0.559  1.0
  F  F10  1  0.808  0.803  0.059  1.0
  F  F11  1  0.308  0.697  0.941  1.0
  F  F12  1  0.308  0.697  0.559  1.0
  F  F13  1  0.808  0.803  0.441  1.0
  F  F14  1  0.192  0.197  0.941  1.0
  F  F15  1  0.692  0.303  0.059  1.0
  F  F16  1  0.113  0.460  0.250  1.0
  F  F17  1  0.613  0.040  0.750  1.0
  F  F18  1  0.387  0.960  0.250  1.0
  F  F19  1  0.887  0.540  0.750  1.0
[/CIF]
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