The material structure described by Na2NiFeF7 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(4), and two equivalent F(5) atoms. In the second Na site, Na(2) is bonded to one F(2), one F(3), one F(5), one F(6), two equivalent F(1), and two equivalent F(4) atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent Na(2)F8 hexagonal bipyramids, corners with two equivalent Fe(1)F6 octahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with four equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. Fe(1) is bonded to one F(2), one F(5), two equivalent F(1), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with two equivalent Na(2)F8 hexagonal bipyramids, corners with four equivalent Ni(1)F6 octahedra, and edges with two equivalent Na(2)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. Ni(1) is bonded to one F(3), one F(6), two equivalent F(1), and two equivalent F(4) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with four equivalent Na(2)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 42-46°. There are six 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 Fe(1), and one Ni(1) atom. In the second F site, F(2) is bonded to one Na(2), two equivalent Na(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the third F site, F(3) is bonded in a 2-coordinate geometry to two equivalent Na(2) and two equivalent Ni(1) atoms. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Fe(1), and one Ni(1) atom. In the fifth F site, F(5) is bonded to one Na(2), two equivalent Na(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to two equivalent Na(2) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Na2FeNiF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.406
_cell_length_b   7.406
_cell_length_c   7.406
_cell_angle_alpha   120.926
_cell_angle_beta   118.569
_cell_angle_gamma   90.451
_symmetry_Int_Tables_number   1
_cell_volume   288.130
_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  0.490  0.750  0.240  1.0
  Na  Na1  1  0.995  0.246  0.749  1.0
  Na  Na2  1  0.490  0.250  0.739  1.0
  Na  Na3  1  0.503  0.754  0.749  1.0
  Fe  Fe4  1  0.998  0.750  0.248  1.0
  Fe  Fe5  1  0.498  0.250  0.248  1.0
  Ni  Ni6  1  0.998  0.749  0.748  1.0
  Ni  Ni7  1  0.998  0.251  0.249  1.0
  F  F8  1  0.318  0.935  0.984  1.0
  F  F9  1  0.634  0.157  0.477  1.0
  F  F10  1  0.101  0.500  0.601  1.0
  F  F11  1  0.948  0.834  0.512  1.0
  F  F12  1  0.359  0.341  0.018  1.0
  F  F13  1  0.050  0.666  0.984  1.0
  F  F14  1  0.948  0.436  0.114  1.0
  F  F15  1  0.050  0.065  0.383  1.0
  F  F16  1  0.318  0.334  0.383  1.0
  F  F17  1  0.320  0.843  0.477  1.0
  F  F18  1  0.677  0.659  0.018  1.0
  F  F19  1  0.897  0.000  0.897  1.0
  F  F20  1  0.678  0.166  0.114  1.0
  F  F21  1  0.678  0.564  0.512  1.0
[/CIF]
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The material structure described by Na2NiFeF7 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(4), and two equivalent F(5) atoms. In the second Na site, Na(2) is bonded to one F(2), one F(3), one F(5), one F(6), two equivalent F(1), and two equivalent F(4) atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent Na(2)F8 hexagonal bipyramids, corners with two equivalent Fe(1)F6 octahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with four equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. Fe(1) is bonded to one F(2), one F(5), two equivalent F(1), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with two equivalent Na(2)F8 hexagonal bipyramids, corners with four equivalent Ni(1)F6 octahedra, and edges with two equivalent Na(2)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. Ni(1) is bonded to one F(3), one F(6), two equivalent F(1), and two equivalent F(4) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with four equivalent Na(2)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 42-46°. There are six 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 Fe(1), and one Ni(1) atom. In the second F site, F(2) is bonded to one Na(2), two equivalent Na(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the third F site, F(3) is bonded in a 2-coordinate geometry to two equivalent Na(2) and two equivalent Ni(1) atoms. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Fe(1), and one Ni(1) atom. In the fifth F site, F(5) is bonded to one Na(2), two equivalent Na(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to two equivalent Na(2) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Na2FeNiF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.406
_cell_length_b   7.406
_cell_length_c   7.406
_cell_angle_alpha   120.926
_cell_angle_beta   118.569
_cell_angle_gamma   90.451
_symmetry_Int_Tables_number   1
_cell_volume   288.130
_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  0.490  0.750  0.240  1.0
  Na  Na1  1  0.995  0.246  0.749  1.0
  Na  Na2  1  0.490  0.250  0.739  1.0
  Na  Na3  1  0.503  0.754  0.749  1.0
  Fe  Fe4  1  0.998  0.750  0.248  1.0
  Fe  Fe5  1  0.498  0.250  0.248  1.0
  Ni  Ni6  1  0.998  0.749  0.748  1.0
  Ni  Ni7  1  0.998  0.251  0.249  1.0
  F  F8  1  0.318  0.935  0.984  1.0
  F  F9  1  0.634  0.157  0.477  1.0
  F  F10  1  0.101  0.500  0.601  1.0
  F  F11  1  0.948  0.834  0.512  1.0
  F  F12  1  0.359  0.341  0.018  1.0
  F  F13  1  0.050  0.666  0.984  1.0
  F  F14  1  0.948  0.436  0.114  1.0
  F  F15  1  0.050  0.065  0.383  1.0
  F  F16  1  0.318  0.334  0.383  1.0
  F  F17  1  0.320  0.843  0.477  1.0
  F  F18  1  0.677  0.659  0.018  1.0
  F  F19  1  0.897  0.000  0.897  1.0
  F  F20  1  0.678  0.166  0.114  1.0
  F  F21  1  0.678  0.564  0.512  1.0
[/CIF]
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