The material structure described by NaYF4 crystallizes in the hexagonal P-6 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to three equivalent F(2) and three equivalent F(3) atoms. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to three equivalent F(2) and six equivalent F(3) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 9-coordinate geometry to three equivalent F(1), three equivalent F(2), and three equivalent F(3) atoms. In the second Y site, Y(2) is bonded in a 9-coordinate geometry to three equivalent F(1) and six equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Y(2) and two equivalent Y(1) atoms. In the second F site, F(2) is bonded to one Na(2), two equivalent Na(1), and two equivalent Y(1) atoms to form distorted FNa3Y2 square pyramids that share corners with two equivalent F(2)Na3Y2 square pyramids, corners with six equivalent F(3)Na2Y2 tetrahedra, edges with four equivalent F(2)Na3Y2 square pyramids, and edges with six equivalent F(3)Na2Y2 tetrahedra. In the third F site, F(3) is bonded to one Na(1), one Na(2), one Y(1), and one Y(2) atom to form FNa2Y2 tetrahedra that share corners with three equivalent F(2)Na3Y2 square pyramids, corners with ten equivalent F(3)Na2Y2 tetrahedra, edges with three equivalent F(2)Na3Y2 square pyramids, and edges with two equivalent F(3)Na2Y2 tetrahedra. is represented by the CIF card [CIF]
data_NaYF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.965
_cell_length_b   5.965
_cell_length_c   6.976
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   214.924
_cell_formula_units_Z   3
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  1.000  1.000  0.285  1.0
  Na  Na1  1  1.000  1.000  0.715  1.0
  Na  Na2  1  0.333  0.667  0.500  1.0
  Y  Y3  1  0.667  0.333  0.746  1.0
  Y  Y4  1  0.667  0.333  0.254  1.0
  Y  Y5  1  0.333  0.667  1.000  1.0
  F  F6  1  0.911  0.302  1.000  1.0
  F  F7  1  0.894  0.275  0.500  1.0
  F  F8  1  0.698  0.609  0.000  1.0
  F  F9  1  0.725  0.619  0.500  1.0
  F  F10  1  0.075  0.677  0.763  1.0
  F  F11  1  0.075  0.677  0.237  1.0
  F  F12  1  0.381  0.106  0.500  1.0
  F  F13  1  0.391  0.089  1.000  1.0
  F  F14  1  0.323  0.399  0.763  1.0
  F  F15  1  0.323  0.399  0.237  1.0
  F  F16  1  0.601  0.925  0.763  1.0
  F  F17  1  0.601  0.925  0.237  1.0
[/CIF]
.
The material structure described by NaYF4 crystallizes in the hexagonal P-6 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to three equivalent F(2) and three equivalent F(3) atoms. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to three equivalent F(2) and six equivalent F(3) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 9-coordinate geometry to three equivalent F(1), three equivalent F(2), and three equivalent F(3) atoms. In the second Y site, Y(2) is bonded in a 9-coordinate geometry to three equivalent F(1) and six equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Y(2) and two equivalent Y(1) atoms. In the second F site, F(2) is bonded to one Na(2), two equivalent Na(1), and two equivalent Y(1) atoms to form distorted FNa3Y2 square pyramids that share corners with two equivalent F(2)Na3Y2 square pyramids, corners with six equivalent F(3)Na2Y2 tetrahedra, edges with four equivalent F(2)Na3Y2 square pyramids, and edges with six equivalent F(3)Na2Y2 tetrahedra. In the third F site, F(3) is bonded to one Na(1), one Na(2), one Y(1), and one Y(2) atom to form FNa2Y2 tetrahedra that share corners with three equivalent F(2)Na3Y2 square pyramids, corners with ten equivalent F(3)Na2Y2 tetrahedra, edges with three equivalent F(2)Na3Y2 square pyramids, and edges with two equivalent F(3)Na2Y2 tetrahedra. is represented by the CIF card [CIF]
data_NaYF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.965
_cell_length_b   5.965
_cell_length_c   6.976
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   214.924
_cell_formula_units_Z   3
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  1.000  1.000  0.285  1.0
  Na  Na1  1  1.000  1.000  0.715  1.0
  Na  Na2  1  0.333  0.667  0.500  1.0
  Y  Y3  1  0.667  0.333  0.746  1.0
  Y  Y4  1  0.667  0.333  0.254  1.0
  Y  Y5  1  0.333  0.667  1.000  1.0
  F  F6  1  0.911  0.302  1.000  1.0
  F  F7  1  0.894  0.275  0.500  1.0
  F  F8  1  0.698  0.609  0.000  1.0
  F  F9  1  0.725  0.619  0.500  1.0
  F  F10  1  0.075  0.677  0.763  1.0
  F  F11  1  0.075  0.677  0.237  1.0
  F  F12  1  0.381  0.106  0.500  1.0
  F  F13  1  0.391  0.089  1.000  1.0
  F  F14  1  0.323  0.399  0.763  1.0
  F  F15  1  0.323  0.399  0.237  1.0
  F  F16  1  0.601  0.925  0.763  1.0
  F  F17  1  0.601  0.925  0.237  1.0
[/CIF]
.