The crystal structure described by NaZr2CuF11 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. Zr(1) is bonded in a 3-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent F(2), two equivalent F(3), and two equivalent F(5) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Na(1) and one Zr(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Zr(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one Cu(1) atom. In the fourth F site, F(4) is bonded in a distorted water-like geometry to one Na(1) and one Zr(1) atom. In the fifth F site, F(5) is bonded in a distorted linear geometry to one Zr(1) and one Cu(1) atom. In the sixth F site, F(6) is bonded in a linear geometry to two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_NaZr2CuF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.616
_cell_length_b   5.858
_cell_length_c   7.782
_cell_angle_alpha   110.490
_cell_angle_beta   96.723
_cell_angle_gamma   106.293
_symmetry_Int_Tables_number   1
_cell_volume   223.480
_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  0.487  0.506  0.763  1.0
  Zr  Zr2  1  0.513  0.494  0.237  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.260  0.722  0.110  1.0
  F  F5  1  0.189  0.232  0.710  1.0
  F  F6  1  0.776  0.818  0.669  1.0
  F  F7  1  0.740  0.278  0.890  1.0
  F  F8  1  0.337  0.323  0.016  1.0
  F  F9  1  0.811  0.768  0.290  1.0
  F  F10  1  0.763  0.239  0.353  1.0
  F  F11  1  0.237  0.761  0.647  1.0
  F  F12  1  0.224  0.182  0.331  1.0
  F  F13  1  0.500  0.500  0.500  1.0
  F  F14  1  0.663  0.677  0.984  1.0
[/CIF]
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The crystal structure described by NaZr2CuF11 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. Zr(1) is bonded in a 3-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent F(2), two equivalent F(3), and two equivalent F(5) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Na(1) and one Zr(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Zr(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one Cu(1) atom. In the fourth F site, F(4) is bonded in a distorted water-like geometry to one Na(1) and one Zr(1) atom. In the fifth F site, F(5) is bonded in a distorted linear geometry to one Zr(1) and one Cu(1) atom. In the sixth F site, F(6) is bonded in a linear geometry to two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_NaZr2CuF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.616
_cell_length_b   5.858
_cell_length_c   7.782
_cell_angle_alpha   110.490
_cell_angle_beta   96.723
_cell_angle_gamma   106.293
_symmetry_Int_Tables_number   1
_cell_volume   223.480
_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  0.487  0.506  0.763  1.0
  Zr  Zr2  1  0.513  0.494  0.237  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.260  0.722  0.110  1.0
  F  F5  1  0.189  0.232  0.710  1.0
  F  F6  1  0.776  0.818  0.669  1.0
  F  F7  1  0.740  0.278  0.890  1.0
  F  F8  1  0.337  0.323  0.016  1.0
  F  F9  1  0.811  0.768  0.290  1.0
  F  F10  1  0.763  0.239  0.353  1.0
  F  F11  1  0.237  0.761  0.647  1.0
  F  F12  1  0.224  0.182  0.331  1.0
  F  F13  1  0.500  0.500  0.500  1.0
  F  F14  1  0.663  0.677  0.984  1.0
[/CIF]
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