The material described by NaCuF3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 7-coordinate geometry to two equivalent F(2), two equivalent F(3), and three equivalent F(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. In the second Cu site, Cu(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to three equivalent Na(1), one Cu(1), and one Cu(2) atom. In the second F site, F(2) is bonded to two equivalent Na(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing FNa2Cu2 trigonal pyramids. In the third F site, F(3) is bonded to two equivalent Na(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing FNa2Cu2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.513
_cell_length_b   5.289
_cell_length_c   9.313
_cell_angle_alpha   57.612
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.349
_cell_formula_units_Z   4
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  0.565  0.281  0.241  1.0
  Na  Na1  1  0.435  0.719  0.759  1.0
  Na  Na2  1  0.065  0.719  0.259  1.0
  Na  Na3  1  0.935  0.281  0.741  1.0
  Cu  Cu4  1  0.000  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  Cu  Cu6  1  0.000  0.000  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.292  0.633  0.053  1.0
  F  F9  1  0.708  0.367  0.947  1.0
  F  F10  1  0.191  0.275  0.934  1.0
  F  F11  1  0.809  0.725  0.066  1.0
  F  F12  1  0.309  0.275  0.434  1.0
  F  F13  1  0.691  0.725  0.566  1.0
  F  F14  1  0.208  0.633  0.553  1.0
  F  F15  1  0.792  0.367  0.447  1.0
  F  F16  1  0.958  0.115  0.273  1.0
  F  F17  1  0.042  0.885  0.727  1.0
  F  F18  1  0.458  0.885  0.227  1.0
  F  F19  1  0.542  0.115  0.773  1.0
[/CIF]
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The material described by NaCuF3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 7-coordinate geometry to two equivalent F(2), two equivalent F(3), and three equivalent F(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. In the second Cu site, Cu(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to three equivalent Na(1), one Cu(1), and one Cu(2) atom. In the second F site, F(2) is bonded to two equivalent Na(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing FNa2Cu2 trigonal pyramids. In the third F site, F(3) is bonded to two equivalent Na(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing FNa2Cu2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.513
_cell_length_b   5.289
_cell_length_c   9.313
_cell_angle_alpha   57.612
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.349
_cell_formula_units_Z   4
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  0.565  0.281  0.241  1.0
  Na  Na1  1  0.435  0.719  0.759  1.0
  Na  Na2  1  0.065  0.719  0.259  1.0
  Na  Na3  1  0.935  0.281  0.741  1.0
  Cu  Cu4  1  0.000  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  Cu  Cu6  1  0.000  0.000  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.292  0.633  0.053  1.0
  F  F9  1  0.708  0.367  0.947  1.0
  F  F10  1  0.191  0.275  0.934  1.0
  F  F11  1  0.809  0.725  0.066  1.0
  F  F12  1  0.309  0.275  0.434  1.0
  F  F13  1  0.691  0.725  0.566  1.0
  F  F14  1  0.208  0.633  0.553  1.0
  F  F15  1  0.792  0.367  0.447  1.0
  F  F16  1  0.958  0.115  0.273  1.0
  F  F17  1  0.042  0.885  0.727  1.0
  F  F18  1  0.458  0.885  0.227  1.0
  F  F19  1  0.542  0.115  0.773  1.0
[/CIF]
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