The compound described by MgAlNF6 crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form MgF6 octahedra that share corners with two equivalent Mg(1)F6 octahedra and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 34-65°. Al(1) is bonded to two equivalent F(1) 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 Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. N(1) is bonded in a single-bond geometry to one F(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Mg(1) and one N(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_MgAlNF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.167
_cell_length_b   8.357
_cell_length_c   7.012
_cell_angle_alpha   90.000
_cell_angle_beta   60.715
_cell_angle_gamma   125.660
_symmetry_Int_Tables_number   1
_cell_volume   272.457
_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
  Mg  Mg0  1  0.500  0.500  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Al  Al2  1  0.000  0.000  0.500  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
  N  N4  1  0.919  0.460  0.290  1.0
  N  N5  1  0.081  0.540  0.710  1.0
  F  F6  1  0.124  0.062  0.688  1.0
  F  F7  1  0.216  0.608  0.142  1.0
  F  F8  1  0.737  0.023  0.075  1.0
  F  F9  1  0.737  0.714  0.688  1.0
  F  F10  1  0.737  0.714  0.075  1.0
  F  F11  1  0.737  0.023  0.688  1.0
  F  F12  1  0.876  0.938  0.312  1.0
  F  F13  1  0.784  0.392  0.858  1.0
  F  F14  1  0.263  0.977  0.925  1.0
  F  F15  1  0.263  0.286  0.312  1.0
  F  F16  1  0.263  0.286  0.925  1.0
  F  F17  1  0.263  0.977  0.312  1.0
[/CIF]
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The compound described by MgAlNF6 crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form MgF6 octahedra that share corners with two equivalent Mg(1)F6 octahedra and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 34-65°. Al(1) is bonded to two equivalent F(1) 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 Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. N(1) is bonded in a single-bond geometry to one F(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Mg(1) and one N(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_MgAlNF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.167
_cell_length_b   8.357
_cell_length_c   7.012
_cell_angle_alpha   90.000
_cell_angle_beta   60.715
_cell_angle_gamma   125.660
_symmetry_Int_Tables_number   1
_cell_volume   272.457
_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
  Mg  Mg0  1  0.500  0.500  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Al  Al2  1  0.000  0.000  0.500  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
  N  N4  1  0.919  0.460  0.290  1.0
  N  N5  1  0.081  0.540  0.710  1.0
  F  F6  1  0.124  0.062  0.688  1.0
  F  F7  1  0.216  0.608  0.142  1.0
  F  F8  1  0.737  0.023  0.075  1.0
  F  F9  1  0.737  0.714  0.688  1.0
  F  F10  1  0.737  0.714  0.075  1.0
  F  F11  1  0.737  0.023  0.688  1.0
  F  F12  1  0.876  0.938  0.312  1.0
  F  F13  1  0.784  0.392  0.858  1.0
  F  F14  1  0.263  0.977  0.925  1.0
  F  F15  1  0.263  0.286  0.312  1.0
  F  F16  1  0.263  0.286  0.925  1.0
  F  F17  1  0.263  0.977  0.312  1.0
[/CIF]
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