The material described by (CoAlF6)2N2 crystallizes in the orthorhombic Imma space group. The structure consists of four ammonia atoms inside a CoAlF6 framework. In the CoAlF6 framework, Co(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form CoF6 octahedra that share corners with two equivalent Co(1)F6 octahedra and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. Al(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra and corners with four equivalent Co(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Co(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Co(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_AlCoNF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.065
_cell_length_b   7.065
_cell_length_c   7.065
_cell_angle_alpha   120.756
_cell_angle_beta   119.015
_cell_angle_gamma   90.205
_symmetry_Int_Tables_number   1
_cell_volume   249.755
_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
  Al  Al0  1  0.000  0.500  0.000  1.0
  Al  Al1  1  0.000  0.000  0.500  1.0
  Co  Co2  1  0.500  0.500  0.000  1.0
  Co  Co3  1  0.000  0.500  0.500  1.0
  N  N4  1  0.626  0.876  0.750  1.0
  N  N5  1  0.374  0.124  0.250  1.0
  F  F6  1  0.325  0.575  0.750  1.0
  F  F7  1  0.946  0.196  0.750  1.0
  F  F8  1  0.305  0.569  0.127  1.0
  F  F9  1  0.942  0.178  0.373  1.0
  F  F10  1  0.942  0.569  0.764  1.0
  F  F11  1  0.305  0.178  0.736  1.0
  F  F12  1  0.675  0.425  0.250  1.0
  F  F13  1  0.054  0.804  0.250  1.0
  F  F14  1  0.695  0.431  0.873  1.0
  F  F15  1  0.058  0.822  0.627  1.0
  F  F16  1  0.058  0.431  0.236  1.0
  F  F17  1  0.695  0.822  0.264  1.0
[/CIF]
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The material described by (CoAlF6)2N2 crystallizes in the orthorhombic Imma space group. The structure consists of four ammonia atoms inside a CoAlF6 framework. In the CoAlF6 framework, Co(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form CoF6 octahedra that share corners with two equivalent Co(1)F6 octahedra and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. Al(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra and corners with four equivalent Co(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Co(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Co(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_AlCoNF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.065
_cell_length_b   7.065
_cell_length_c   7.065
_cell_angle_alpha   120.756
_cell_angle_beta   119.015
_cell_angle_gamma   90.205
_symmetry_Int_Tables_number   1
_cell_volume   249.755
_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
  Al  Al0  1  0.000  0.500  0.000  1.0
  Al  Al1  1  0.000  0.000  0.500  1.0
  Co  Co2  1  0.500  0.500  0.000  1.0
  Co  Co3  1  0.000  0.500  0.500  1.0
  N  N4  1  0.626  0.876  0.750  1.0
  N  N5  1  0.374  0.124  0.250  1.0
  F  F6  1  0.325  0.575  0.750  1.0
  F  F7  1  0.946  0.196  0.750  1.0
  F  F8  1  0.305  0.569  0.127  1.0
  F  F9  1  0.942  0.178  0.373  1.0
  F  F10  1  0.942  0.569  0.764  1.0
  F  F11  1  0.305  0.178  0.736  1.0
  F  F12  1  0.675  0.425  0.250  1.0
  F  F13  1  0.054  0.804  0.250  1.0
  F  F14  1  0.695  0.431  0.873  1.0
  F  F15  1  0.058  0.822  0.627  1.0
  F  F16  1  0.058  0.431  0.236  1.0
  F  F17  1  0.695  0.822  0.264  1.0
[/CIF]
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