The material structure described by NaCaLaF6 crystallizes in the trigonal P3 space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent F(1) and three equivalent F(2) atoms. Ca(1) is bonded in a 9-coordinate geometry to three equivalent F(2) and six equivalent F(1) atoms. La(1) is bonded in a 9-coordinate geometry to three equivalent F(1) and six equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), two equivalent Ca(1), and one La(1) atom to form FNaCa2La tetrahedra that share corners with seven equivalent F(2)NaCaLa2 tetrahedra, corners with ten equivalent F(1)NaCa2La tetrahedra, edges with two equivalent F(1)NaCa2La tetrahedra, and edges with four equivalent F(2)NaCaLa2 tetrahedra. In the second F site, F(2) is bonded to one Na(1), one Ca(1), and two equivalent La(1) atoms to form FNaCaLa2 tetrahedra that share corners with seven equivalent F(1)NaCa2La tetrahedra, corners with ten equivalent F(2)NaCaLa2 tetrahedra, edges with two equivalent F(2)NaCaLa2 tetrahedra, and edges with four equivalent F(1)NaCa2La tetrahedra. is represented by the CIF card [CIF]
data_NaCaLaF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.788
_cell_length_b   6.168
_cell_length_c   6.168
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.810
_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  0.996  0.000  0.000  1.0
  Ca  Ca1  1  0.743  0.333  0.667  1.0
  La  La2  1  0.258  0.667  0.333  1.0
  F  F3  1  0.246  0.083  0.387  1.0
  F  F4  1  0.246  0.613  0.696  1.0
  F  F5  1  0.246  0.304  0.917  1.0
  F  F6  1  0.755  0.919  0.611  1.0
  F  F7  1  0.755  0.389  0.308  1.0
  F  F8  1  0.755  0.692  0.081  1.0
[/CIF]
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The material structure described by NaCaLaF6 crystallizes in the trigonal P3 space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent F(1) and three equivalent F(2) atoms. Ca(1) is bonded in a 9-coordinate geometry to three equivalent F(2) and six equivalent F(1) atoms. La(1) is bonded in a 9-coordinate geometry to three equivalent F(1) and six equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), two equivalent Ca(1), and one La(1) atom to form FNaCa2La tetrahedra that share corners with seven equivalent F(2)NaCaLa2 tetrahedra, corners with ten equivalent F(1)NaCa2La tetrahedra, edges with two equivalent F(1)NaCa2La tetrahedra, and edges with four equivalent F(2)NaCaLa2 tetrahedra. In the second F site, F(2) is bonded to one Na(1), one Ca(1), and two equivalent La(1) atoms to form FNaCaLa2 tetrahedra that share corners with seven equivalent F(1)NaCa2La tetrahedra, corners with ten equivalent F(2)NaCaLa2 tetrahedra, edges with two equivalent F(2)NaCaLa2 tetrahedra, and edges with four equivalent F(1)NaCa2La tetrahedra. is represented by the CIF card [CIF]
data_NaCaLaF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.788
_cell_length_b   6.168
_cell_length_c   6.168
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.810
_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  0.996  0.000  0.000  1.0
  Ca  Ca1  1  0.743  0.333  0.667  1.0
  La  La2  1  0.258  0.667  0.333  1.0
  F  F3  1  0.246  0.083  0.387  1.0
  F  F4  1  0.246  0.613  0.696  1.0
  F  F5  1  0.246  0.304  0.917  1.0
  F  F6  1  0.755  0.919  0.611  1.0
  F  F7  1  0.755  0.389  0.308  1.0
  F  F8  1  0.755  0.692  0.081  1.0
[/CIF]
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