The material described by La2Cu(NF)2 crystallizes in the tetragonal I4/mmm space group. La(1) is bonded in a body-centered cubic geometry to four equivalent N(1) and four equivalent F(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. N(1) is bonded to four equivalent La(1) and two equivalent Cu(1) atoms to form NLa4Cu2 octahedra that share corners with two equivalent N(1)La4Cu2 octahedra, corners with twelve equivalent F(1)La4 tetrahedra, edges with two equivalent N(1)La4Cu2 octahedra, edges with two equivalent F(1)La4 tetrahedra, and faces with four equivalent N(1)La4Cu2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent La(1) atoms to form FLa4 tetrahedra that share corners with twelve equivalent N(1)La4Cu2 octahedra, corners with four equivalent F(1)La4 tetrahedra, edges with two equivalent N(1)La4Cu2 octahedra, and edges with four equivalent F(1)La4 tetrahedra. The corner-sharing octahedral tilt angles range from 1-67°. is represented by the CIF card [CIF]
data_La2Cu(NF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.129
_cell_length_b   7.129
_cell_length_c   7.129
_cell_angle_alpha   147.057
_cell_angle_beta   147.057
_cell_angle_gamma   47.280
_symmetry_Int_Tables_number   1
_cell_volume   106.725
_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
  La  La0  1  0.377  0.377  0.000  1.0
  La  La1  1  0.623  0.623  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.500  0.000  0.500  1.0
  N  N4  1  0.000  0.500  0.500  1.0
  F  F5  1  0.750  0.250  0.500  1.0
  F  F6  1  0.250  0.750  0.500  1.0
[/CIF]
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The material described by La2Cu(NF)2 crystallizes in the tetragonal I4/mmm space group. La(1) is bonded in a body-centered cubic geometry to four equivalent N(1) and four equivalent F(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. N(1) is bonded to four equivalent La(1) and two equivalent Cu(1) atoms to form NLa4Cu2 octahedra that share corners with two equivalent N(1)La4Cu2 octahedra, corners with twelve equivalent F(1)La4 tetrahedra, edges with two equivalent N(1)La4Cu2 octahedra, edges with two equivalent F(1)La4 tetrahedra, and faces with four equivalent N(1)La4Cu2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent La(1) atoms to form FLa4 tetrahedra that share corners with twelve equivalent N(1)La4Cu2 octahedra, corners with four equivalent F(1)La4 tetrahedra, edges with two equivalent N(1)La4Cu2 octahedra, and edges with four equivalent F(1)La4 tetrahedra. The corner-sharing octahedral tilt angles range from 1-67°. is represented by the CIF card [CIF]
data_La2Cu(NF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.129
_cell_length_b   7.129
_cell_length_c   7.129
_cell_angle_alpha   147.057
_cell_angle_beta   147.057
_cell_angle_gamma   47.280
_symmetry_Int_Tables_number   1
_cell_volume   106.725
_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
  La  La0  1  0.377  0.377  0.000  1.0
  La  La1  1  0.623  0.623  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.500  0.000  0.500  1.0
  N  N4  1  0.000  0.500  0.500  1.0
  F  F5  1  0.750  0.250  0.500  1.0
  F  F6  1  0.250  0.750  0.500  1.0
[/CIF]
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