The material structure described by Cs2ZrCu3F12 crystallizes in the trigonal R-3m space group. Cs(1) is bonded in a 15-coordinate geometry to six equivalent F(2) and nine equivalent F(1) atoms. Zr(1) is bonded to six equivalent F(1) atoms to form ZrF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles are 47°. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form CuF6 octahedra that share corners with two equivalent Zr(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to three equivalent Cs(1), one Zr(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Cs2ZrCu3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.199
_cell_length_b   8.199
_cell_length_c   8.199
_cell_angle_alpha   52.360
_cell_angle_beta   52.360
_cell_angle_gamma   52.360
_symmetry_Int_Tables_number   1
_cell_volume   319.801
_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
  Cs  Cs0  1  0.894  0.894  0.894  1.0
  Cs  Cs1  1  0.106  0.106  0.106  1.0
  Zr  Zr2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  F  F6  1  0.417  0.417  0.825  1.0
  F  F7  1  0.825  0.417  0.417  1.0
  F  F8  1  0.417  0.825  0.417  1.0
  F  F9  1  0.583  0.175  0.583  1.0
  F  F10  1  0.583  0.583  0.175  1.0
  F  F11  1  0.175  0.583  0.583  1.0
  F  F12  1  0.576  0.192  0.192  1.0
  F  F13  1  0.192  0.192  0.576  1.0
  F  F14  1  0.192  0.576  0.192  1.0
  F  F15  1  0.808  0.424  0.808  1.0
  F  F16  1  0.424  0.808  0.808  1.0
  F  F17  1  0.808  0.808  0.424  1.0
[/CIF]
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The material structure described by Cs2ZrCu3F12 crystallizes in the trigonal R-3m space group. Cs(1) is bonded in a 15-coordinate geometry to six equivalent F(2) and nine equivalent F(1) atoms. Zr(1) is bonded to six equivalent F(1) atoms to form ZrF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles are 47°. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form CuF6 octahedra that share corners with two equivalent Zr(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to three equivalent Cs(1), one Zr(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Cs2ZrCu3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.199
_cell_length_b   8.199
_cell_length_c   8.199
_cell_angle_alpha   52.360
_cell_angle_beta   52.360
_cell_angle_gamma   52.360
_symmetry_Int_Tables_number   1
_cell_volume   319.801
_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
  Cs  Cs0  1  0.894  0.894  0.894  1.0
  Cs  Cs1  1  0.106  0.106  0.106  1.0
  Zr  Zr2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  F  F6  1  0.417  0.417  0.825  1.0
  F  F7  1  0.825  0.417  0.417  1.0
  F  F8  1  0.417  0.825  0.417  1.0
  F  F9  1  0.583  0.175  0.583  1.0
  F  F10  1  0.583  0.583  0.175  1.0
  F  F11  1  0.175  0.583  0.583  1.0
  F  F12  1  0.576  0.192  0.192  1.0
  F  F13  1  0.192  0.192  0.576  1.0
  F  F14  1  0.192  0.576  0.192  1.0
  F  F15  1  0.808  0.424  0.808  1.0
  F  F16  1  0.424  0.808  0.808  1.0
  F  F17  1  0.808  0.808  0.424  1.0
[/CIF]
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