The compound described by La2NiO3F2 crystallizes in the orthorhombic Cccm space group. La(1) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(2), and one F(1) atom. Ni(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form corner-sharing NiO4F2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to four equivalent La(1) atoms to form edge-sharing OLa4 tetrahedra. F(1) is bonded in a 2-coordinate geometry to one La(1) and one Ni(1) atom. is represented by the CIF card [CIF]
data_La2NiO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.703
_cell_length_b   5.824
_cell_length_c   7.241
_cell_angle_alpha   113.715
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.197
_cell_formula_units_Z   2
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
  F  F0  1  1.000  0.775  0.814  1.0
  F  F1  1  0.500  0.040  0.814  1.0
  F  F2  1  0.500  0.960  0.186  1.0
  F  F3  1  0.000  0.225  0.186  1.0
  La  La4  1  1.000  0.819  0.215  1.0
  La  La5  1  0.500  0.397  0.215  1.0
  La  La6  1  0.500  0.603  0.785  1.0
  La  La7  1  1.000  0.181  0.785  1.0
  Ni  Ni8  1  0.000  0.500  0.500  1.0
  Ni  Ni9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.750  0.721  0.441  1.0
  O  O11  1  0.750  0.279  0.559  1.0
  O  O12  1  0.250  0.279  0.559  1.0
  O  O13  1  0.250  0.721  0.441  1.0
  O  O14  1  0.750  0.500  1.000  1.0
  O  O15  1  0.250  0.500  1.000  1.0
[/CIF]
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The compound described by La2NiO3F2 crystallizes in the orthorhombic Cccm space group. La(1) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(2), and one F(1) atom. Ni(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form corner-sharing NiO4F2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to four equivalent La(1) atoms to form edge-sharing OLa4 tetrahedra. F(1) is bonded in a 2-coordinate geometry to one La(1) and one Ni(1) atom. is represented by the CIF card [CIF]
data_La2NiO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.703
_cell_length_b   5.824
_cell_length_c   7.241
_cell_angle_alpha   113.715
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.197
_cell_formula_units_Z   2
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
  F  F0  1  1.000  0.775  0.814  1.0
  F  F1  1  0.500  0.040  0.814  1.0
  F  F2  1  0.500  0.960  0.186  1.0
  F  F3  1  0.000  0.225  0.186  1.0
  La  La4  1  1.000  0.819  0.215  1.0
  La  La5  1  0.500  0.397  0.215  1.0
  La  La6  1  0.500  0.603  0.785  1.0
  La  La7  1  1.000  0.181  0.785  1.0
  Ni  Ni8  1  0.000  0.500  0.500  1.0
  Ni  Ni9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.750  0.721  0.441  1.0
  O  O11  1  0.750  0.279  0.559  1.0
  O  O12  1  0.250  0.279  0.559  1.0
  O  O13  1  0.250  0.721  0.441  1.0
  O  O14  1  0.750  0.500  1.000  1.0
  O  O15  1  0.250  0.500  1.000  1.0
[/CIF]
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