The compound described by Na2NiAlF7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent F(1) and four equivalent F(3) atoms to form distorted NaF8 hexagonal bipyramids that share edges with two equivalent Na(1)F8 hexagonal bipyramids, edges with four equivalent Na(2)F8 hexagonal bipyramids, edges with two equivalent Ni(1)F6 octahedra, and edges with four equivalent Al(1)F6 octahedra. In the second Na site, Na(2) is bonded to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms to form NaF8 hexagonal bipyramids that share corners with two equivalent Na(2)F8 hexagonal bipyramids, corners with two equivalent Al(1)F6 octahedra, edges with four equivalent Na(1)F8 hexagonal bipyramids, edges with two equivalent Al(1)F6 octahedra, and edges with four equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles are 50°. Ni(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Al(1)F6 octahedra, edges with two equivalent Na(1)F8 hexagonal bipyramids, and edges with four equivalent Na(2)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 39-55°. Al(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form AlF6 octahedra that share corners with two equivalent Na(2)F8 hexagonal bipyramids, corners with four equivalent Ni(1)F6 octahedra, edges with two equivalent Na(2)F8 hexagonal bipyramids, and edges with four equivalent Na(1)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ni(1), and one Al(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Na(2) and two equivalent Ni(1) atoms. In the third F site, F(3) is bonded to one Na(2), two equivalent Na(1), and one Al(1) atom to form a mixture of distorted corner and edge-sharing FNa3Al tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2AlNiF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.105
_cell_length_b   7.105
_cell_length_c   7.108
_cell_angle_alpha   121.087
_cell_angle_beta   118.254
_cell_angle_gamma   90.563
_symmetry_Int_Tables_number   1
_cell_volume   254.832
_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
  Na  Na0  1  0.500  0.500  0.500  1.0
  Na  Na1  1  0.500  0.000  0.000  1.0
  Na  Na2  1  0.000  0.000  0.000  1.0
  Na  Na3  1  0.500  0.500  0.000  1.0
  Al  Al4  1  0.500  0.000  0.500  1.0
  Al  Al5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.000  0.500  1.0
  Ni  Ni7  1  0.000  0.500  0.000  1.0
  F  F8  1  0.677  0.924  0.376  1.0
  F  F9  1  0.048  0.424  0.247  1.0
  F  F10  1  0.874  0.750  0.124  1.0
  F  F11  1  0.693  0.416  0.278  1.0
  F  F12  1  0.677  0.301  0.753  1.0
  F  F13  1  0.638  0.915  0.722  1.0
  F  F14  1  0.126  0.250  0.876  1.0
  F  F15  1  0.307  0.584  0.722  1.0
  F  F16  1  0.362  0.085  0.278  1.0
  F  F17  1  0.323  0.699  0.247  1.0
  F  F18  1  0.048  0.801  0.624  1.0
  F  F19  1  0.323  0.076  0.624  1.0
  F  F20  1  0.952  0.576  0.753  1.0
  F  F21  1  0.952  0.199  0.376  1.0
[/CIF]
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The compound described by Na2NiAlF7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent F(1) and four equivalent F(3) atoms to form distorted NaF8 hexagonal bipyramids that share edges with two equivalent Na(1)F8 hexagonal bipyramids, edges with four equivalent Na(2)F8 hexagonal bipyramids, edges with two equivalent Ni(1)F6 octahedra, and edges with four equivalent Al(1)F6 octahedra. In the second Na site, Na(2) is bonded to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms to form NaF8 hexagonal bipyramids that share corners with two equivalent Na(2)F8 hexagonal bipyramids, corners with two equivalent Al(1)F6 octahedra, edges with four equivalent Na(1)F8 hexagonal bipyramids, edges with two equivalent Al(1)F6 octahedra, and edges with four equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles are 50°. Ni(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Al(1)F6 octahedra, edges with two equivalent Na(1)F8 hexagonal bipyramids, and edges with four equivalent Na(2)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 39-55°. Al(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form AlF6 octahedra that share corners with two equivalent Na(2)F8 hexagonal bipyramids, corners with four equivalent Ni(1)F6 octahedra, edges with two equivalent Na(2)F8 hexagonal bipyramids, and edges with four equivalent Na(1)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ni(1), and one Al(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Na(2) and two equivalent Ni(1) atoms. In the third F site, F(3) is bonded to one Na(2), two equivalent Na(1), and one Al(1) atom to form a mixture of distorted corner and edge-sharing FNa3Al tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2AlNiF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.105
_cell_length_b   7.105
_cell_length_c   7.108
_cell_angle_alpha   121.087
_cell_angle_beta   118.254
_cell_angle_gamma   90.563
_symmetry_Int_Tables_number   1
_cell_volume   254.832
_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
  Na  Na0  1  0.500  0.500  0.500  1.0
  Na  Na1  1  0.500  0.000  0.000  1.0
  Na  Na2  1  0.000  0.000  0.000  1.0
  Na  Na3  1  0.500  0.500  0.000  1.0
  Al  Al4  1  0.500  0.000  0.500  1.0
  Al  Al5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.000  0.500  1.0
  Ni  Ni7  1  0.000  0.500  0.000  1.0
  F  F8  1  0.677  0.924  0.376  1.0
  F  F9  1  0.048  0.424  0.247  1.0
  F  F10  1  0.874  0.750  0.124  1.0
  F  F11  1  0.693  0.416  0.278  1.0
  F  F12  1  0.677  0.301  0.753  1.0
  F  F13  1  0.638  0.915  0.722  1.0
  F  F14  1  0.126  0.250  0.876  1.0
  F  F15  1  0.307  0.584  0.722  1.0
  F  F16  1  0.362  0.085  0.278  1.0
  F  F17  1  0.323  0.699  0.247  1.0
  F  F18  1  0.048  0.801  0.624  1.0
  F  F19  1  0.323  0.076  0.624  1.0
  F  F20  1  0.952  0.576  0.753  1.0
  F  F21  1  0.952  0.199  0.376  1.0
[/CIF]
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