The material described by NaZr2NiF11 crystallizes in the monoclinic C2/m space group. Na(1) is bonded to two equivalent F(3), two equivalent F(5), and four equivalent F(1) atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent Zr(1)F7 pentagonal bipyramids, edges with two equivalent Ni(1)F6 octahedra, and edges with four equivalent Zr(1)F7 pentagonal bipyramids. Zr(1) is bonded to one F(2), one F(4), one F(5), two equivalent F(1), and two equivalent F(3) atoms to form ZrF7 pentagonal bipyramids that share  a cornercorner with one Na(1)F8 hexagonal bipyramid, corners with three equivalent Ni(1)F6 octahedra,  a cornercorner with one Zr(1)F7 pentagonal bipyramid, edges with two equivalent Na(1)F8 hexagonal bipyramids, and  an edgeedge with one Zr(1)F7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 8-33°. Ni(1) is bonded to two equivalent F(4) and four equivalent F(1) atoms to form NiF6 octahedra that share corners with six equivalent Zr(1)F7 pentagonal bipyramids and edges with two equivalent Na(1)F8 hexagonal bipyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Zr(1), and one Ni(1) atom. In the second F site, F(2) is bonded in a linear geometry to two equivalent Zr(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Na(1) and two equivalent Zr(1) atoms. In the fourth F site, F(4) is bonded in a linear geometry to one Zr(1) and one Ni(1) atom. In the fifth F site, F(5) is bonded in a linear geometry to one Na(1) and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaZr2NiF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.617
_cell_length_b   5.617
_cell_length_c   7.746
_cell_angle_alpha   69.192
_cell_angle_beta   69.192
_cell_angle_gamma   72.722
_symmetry_Int_Tables_number   1
_cell_volume   209.468
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.507  0.507  0.763  1.0
  Zr  Zr2  1  0.493  0.493  0.237  1.0
  Ni  Ni3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.219  0.816  0.686  1.0
  F  F5  1  0.184  0.781  0.314  1.0
  F  F6  1  0.781  0.184  0.314  1.0
  F  F7  1  0.816  0.219  0.686  1.0
  F  F8  1  0.500  0.500  0.500  1.0
  F  F9  1  0.673  0.327  0.000  1.0
  F  F10  1  0.327  0.673  0.000  1.0
  F  F11  1  0.243  0.243  0.351  1.0
  F  F12  1  0.757  0.757  0.649  1.0
  F  F13  1  0.267  0.267  0.891  1.0
  F  F14  1  0.733  0.733  0.109  1.0
[/CIF]
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The material described by NaZr2NiF11 crystallizes in the monoclinic C2/m space group. Na(1) is bonded to two equivalent F(3), two equivalent F(5), and four equivalent F(1) atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent Zr(1)F7 pentagonal bipyramids, edges with two equivalent Ni(1)F6 octahedra, and edges with four equivalent Zr(1)F7 pentagonal bipyramids. Zr(1) is bonded to one F(2), one F(4), one F(5), two equivalent F(1), and two equivalent F(3) atoms to form ZrF7 pentagonal bipyramids that share  a cornercorner with one Na(1)F8 hexagonal bipyramid, corners with three equivalent Ni(1)F6 octahedra,  a cornercorner with one Zr(1)F7 pentagonal bipyramid, edges with two equivalent Na(1)F8 hexagonal bipyramids, and  an edgeedge with one Zr(1)F7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 8-33°. Ni(1) is bonded to two equivalent F(4) and four equivalent F(1) atoms to form NiF6 octahedra that share corners with six equivalent Zr(1)F7 pentagonal bipyramids and edges with two equivalent Na(1)F8 hexagonal bipyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Zr(1), and one Ni(1) atom. In the second F site, F(2) is bonded in a linear geometry to two equivalent Zr(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Na(1) and two equivalent Zr(1) atoms. In the fourth F site, F(4) is bonded in a linear geometry to one Zr(1) and one Ni(1) atom. In the fifth F site, F(5) is bonded in a linear geometry to one Na(1) and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaZr2NiF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.617
_cell_length_b   5.617
_cell_length_c   7.746
_cell_angle_alpha   69.192
_cell_angle_beta   69.192
_cell_angle_gamma   72.722
_symmetry_Int_Tables_number   1
_cell_volume   209.468
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.507  0.507  0.763  1.0
  Zr  Zr2  1  0.493  0.493  0.237  1.0
  Ni  Ni3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.219  0.816  0.686  1.0
  F  F5  1  0.184  0.781  0.314  1.0
  F  F6  1  0.781  0.184  0.314  1.0
  F  F7  1  0.816  0.219  0.686  1.0
  F  F8  1  0.500  0.500  0.500  1.0
  F  F9  1  0.673  0.327  0.000  1.0
  F  F10  1  0.327  0.673  0.000  1.0
  F  F11  1  0.243  0.243  0.351  1.0
  F  F12  1  0.757  0.757  0.649  1.0
  F  F13  1  0.267  0.267  0.891  1.0
  F  F14  1  0.733  0.733  0.109  1.0
[/CIF]
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