The crystal structure described by AgCuF3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to one F(1), one F(3), one F(5), and one F(6) atom. In the second Ag site, Ag(2) is bonded in a 8-coordinate geometry to one F(1), one F(3), one F(5), one F(6), two equivalent F(2), and two equivalent F(4) atoms. There are four 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(5) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. In the second Cu site, Cu(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(6) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. In the third Cu site, Cu(3) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. In the fourth Cu site, Cu(4) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(6) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ag(1), one Ag(2), one Cu(1), and one Cu(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ag(2), one Cu(1), and one Cu(2) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ag(1), one Ag(2), one Cu(3), and one Cu(4) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to two equivalent Ag(2), one Cu(3), and one Cu(4) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Ag(1), one Ag(2), one Cu(1), and one Cu(3) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Ag(1), one Ag(2), one Cu(2), and one Cu(4) atom. is represented by the CIF card [CIF]
data_CuAgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.646
_cell_length_b   5.662
_cell_length_c   8.040
_cell_angle_alpha   89.461
_cell_angle_beta   89.742
_cell_angle_gamma   88.839
_symmetry_Int_Tables_number   1
_cell_volume   256.918
_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
  Cu  Cu0  1  0.000  0.500  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Ag  Ag4  1  0.473  0.508  0.750  1.0
  Ag  Ag5  1  0.527  0.492  0.250  1.0
  Ag  Ag6  1  0.974  0.998  0.750  1.0
  Ag  Ag7  1  0.026  0.002  0.250  1.0
  F  F8  1  0.713  0.713  0.960  1.0
  F  F9  1  0.287  0.287  0.040  1.0
  F  F10  1  0.799  0.225  0.033  1.0
  F  F11  1  0.201  0.775  0.967  1.0
  F  F12  1  0.716  0.717  0.542  1.0
  F  F13  1  0.284  0.283  0.458  1.0
  F  F14  1  0.773  0.200  0.467  1.0
  F  F15  1  0.227  0.800  0.533  1.0
  F  F16  1  0.020  0.430  0.737  1.0
  F  F17  1  0.980  0.570  0.263  1.0
  F  F18  1  0.505  0.074  0.762  1.0
  F  F19  1  0.495  0.926  0.238  1.0
[/CIF]
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The crystal structure described by AgCuF3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to one F(1), one F(3), one F(5), and one F(6) atom. In the second Ag site, Ag(2) is bonded in a 8-coordinate geometry to one F(1), one F(3), one F(5), one F(6), two equivalent F(2), and two equivalent F(4) atoms. There are four 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(5) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. In the second Cu site, Cu(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(6) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. In the third Cu site, Cu(3) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. In the fourth Cu site, Cu(4) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(6) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ag(1), one Ag(2), one Cu(1), and one Cu(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ag(2), one Cu(1), and one Cu(2) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ag(1), one Ag(2), one Cu(3), and one Cu(4) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to two equivalent Ag(2), one Cu(3), and one Cu(4) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Ag(1), one Ag(2), one Cu(1), and one Cu(3) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Ag(1), one Ag(2), one Cu(2), and one Cu(4) atom. is represented by the CIF card [CIF]
data_CuAgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.646
_cell_length_b   5.662
_cell_length_c   8.040
_cell_angle_alpha   89.461
_cell_angle_beta   89.742
_cell_angle_gamma   88.839
_symmetry_Int_Tables_number   1
_cell_volume   256.918
_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
  Cu  Cu0  1  0.000  0.500  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Ag  Ag4  1  0.473  0.508  0.750  1.0
  Ag  Ag5  1  0.527  0.492  0.250  1.0
  Ag  Ag6  1  0.974  0.998  0.750  1.0
  Ag  Ag7  1  0.026  0.002  0.250  1.0
  F  F8  1  0.713  0.713  0.960  1.0
  F  F9  1  0.287  0.287  0.040  1.0
  F  F10  1  0.799  0.225  0.033  1.0
  F  F11  1  0.201  0.775  0.967  1.0
  F  F12  1  0.716  0.717  0.542  1.0
  F  F13  1  0.284  0.283  0.458  1.0
  F  F14  1  0.773  0.200  0.467  1.0
  F  F15  1  0.227  0.800  0.533  1.0
  F  F16  1  0.020  0.430  0.737  1.0
  F  F17  1  0.980  0.570  0.263  1.0
  F  F18  1  0.505  0.074  0.762  1.0
  F  F19  1  0.495  0.926  0.238  1.0
[/CIF]
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