The crystal structure described by NdZr3F15 crystallizes in the trigonal R3m space group. Nd(1) is bonded in a 9-coordinate geometry to three equivalent F(2), three equivalent F(3), and three equivalent F(4) atoms. Zr(1) is bonded to one F(2), one F(3), one F(4), and four equivalent F(1) atoms to form corner-sharing ZrF7 pentagonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Zr(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Nd(1) and one Zr(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Nd(1) and one Zr(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Nd(1) and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdZr3F15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.399
_cell_length_b   7.399
_cell_length_c   7.399
_cell_angle_alpha   112.622
_cell_angle_beta   112.622
_cell_angle_gamma   112.622
_symmetry_Int_Tables_number   1
_cell_volume   269.349
_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
  Nd  Nd0  1  0.998  0.998  0.998  1.0
  Zr  Zr1  1  0.360  0.790  0.360  1.0
  Zr  Zr2  1  0.360  0.360  0.790  1.0
  Zr  Zr3  1  0.790  0.360  0.360  1.0
  F  F4  1  0.648  0.434  0.104  1.0
  F  F5  1  0.104  0.648  0.434  1.0
  F  F6  1  0.104  0.434  0.648  1.0
  F  F7  1  0.434  0.104  0.648  1.0
  F  F8  1  0.434  0.648  0.104  1.0
  F  F9  1  0.648  0.104  0.434  1.0
  F  F10  1  0.101  0.762  0.101  1.0
  F  F11  1  0.101  0.101  0.762  1.0
  F  F12  1  0.762  0.101  0.101  1.0
  F  F13  1  0.643  0.865  0.643  1.0
  F  F14  1  0.643  0.643  0.865  1.0
  F  F15  1  0.865  0.643  0.643  1.0
  F  F16  1  0.184  0.420  0.184  1.0
  F  F17  1  0.184  0.184  0.420  1.0
  F  F18  1  0.420  0.184  0.184  1.0
[/CIF]
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The crystal structure described by NdZr3F15 crystallizes in the trigonal R3m space group. Nd(1) is bonded in a 9-coordinate geometry to three equivalent F(2), three equivalent F(3), and three equivalent F(4) atoms. Zr(1) is bonded to one F(2), one F(3), one F(4), and four equivalent F(1) atoms to form corner-sharing ZrF7 pentagonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Zr(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Nd(1) and one Zr(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Nd(1) and one Zr(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Nd(1) and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdZr3F15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.399
_cell_length_b   7.399
_cell_length_c   7.399
_cell_angle_alpha   112.622
_cell_angle_beta   112.622
_cell_angle_gamma   112.622
_symmetry_Int_Tables_number   1
_cell_volume   269.349
_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
  Nd  Nd0  1  0.998  0.998  0.998  1.0
  Zr  Zr1  1  0.360  0.790  0.360  1.0
  Zr  Zr2  1  0.360  0.360  0.790  1.0
  Zr  Zr3  1  0.790  0.360  0.360  1.0
  F  F4  1  0.648  0.434  0.104  1.0
  F  F5  1  0.104  0.648  0.434  1.0
  F  F6  1  0.104  0.434  0.648  1.0
  F  F7  1  0.434  0.104  0.648  1.0
  F  F8  1  0.434  0.648  0.104  1.0
  F  F9  1  0.648  0.104  0.434  1.0
  F  F10  1  0.101  0.762  0.101  1.0
  F  F11  1  0.101  0.101  0.762  1.0
  F  F12  1  0.762  0.101  0.101  1.0
  F  F13  1  0.643  0.865  0.643  1.0
  F  F14  1  0.643  0.643  0.865  1.0
  F  F15  1  0.865  0.643  0.643  1.0
  F  F16  1  0.184  0.420  0.184  1.0
  F  F17  1  0.184  0.184  0.420  1.0
  F  F18  1  0.420  0.184  0.184  1.0
[/CIF]
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