The material described by Rb2Zr3OF12 crystallizes in the trigonal R-3m space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to six equivalent F(2) and six equivalent F(3) atoms to form face-sharing RbF12 cuboctahedra. In the second Rb site, Rb(2) is bonded to six equivalent F(4) atoms to form distorted corner-sharing RbF6 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. In the third Rb site, Rb(3) is bonded to three equivalent F(2) and three equivalent F(4) atoms to form distorted RbF6 octahedra that share corners with three equivalent Rb(2)F6 cuboctahedra and  a faceface with one Rb(1)F12 cuboctahedra. Zr(1) is bonded in a 8-coordinate geometry to one O(1), one F(4), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. O(1) is bonded in a trigonal planar geometry to three equivalent Zr(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Zr(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Rb(1), one Rb(3), and two equivalent Zr(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Rb(1) and two equivalent Zr(1) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Rb(2), one Rb(3), and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2Zr3OF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.100
_cell_length_b   11.100
_cell_length_c   11.100
_cell_angle_alpha   41.480
_cell_angle_beta   41.480
_cell_angle_gamma   41.480
_symmetry_Int_Tables_number   1
_cell_volume   542.248
_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
  Rb  Rb0  1  0.000  0.000  0.000  1.0
  Rb  Rb1  1  0.500  0.500  0.500  1.0
  Rb  Rb2  1  0.138  0.138  0.138  1.0
  Rb  Rb3  1  0.862  0.862  0.862  1.0
  Zr  Zr4  1  0.576  0.576  0.029  1.0
  Zr  Zr5  1  0.029  0.576  0.576  1.0
  Zr  Zr6  1  0.576  0.029  0.576  1.0
  Zr  Zr7  1  0.424  0.971  0.424  1.0
  Zr  Zr8  1  0.971  0.424  0.424  1.0
  Zr  Zr9  1  0.424  0.424  0.971  1.0
  O  O10  1  0.287  0.287  0.287  1.0
  O  O11  1  0.713  0.713  0.713  1.0
  F  F12  1  0.371  0.707  0.707  1.0
  F  F13  1  0.707  0.371  0.707  1.0
  F  F14  1  0.707  0.707  0.371  1.0
  F  F15  1  0.629  0.293  0.293  1.0
  F  F16  1  0.293  0.629  0.293  1.0
  F  F17  1  0.293  0.293  0.629  1.0
  F  F18  1  0.090  0.598  0.090  1.0
  F  F19  1  0.090  0.090  0.598  1.0
  F  F20  1  0.000  0.352  0.648  1.0
  F  F21  1  0.352  0.648  0.000  1.0
  F  F22  1  0.648  0.000  0.352  1.0
  F  F23  1  0.000  0.648  0.352  1.0
  F  F24  1  0.648  0.352  0.000  1.0
  F  F25  1  0.352  0.000  0.648  1.0
  F  F26  1  0.084  0.648  0.648  1.0
  F  F27  1  0.648  0.648  0.084  1.0
  F  F28  1  0.648  0.084  0.648  1.0
  F  F29  1  0.352  0.916  0.352  1.0
  F  F30  1  0.916  0.352  0.352  1.0
  F  F31  1  0.352  0.352  0.916  1.0
  F  F32  1  0.910  0.402  0.910  1.0
  F  F33  1  0.402  0.910  0.910  1.0
  F  F34  1  0.910  0.910  0.402  1.0
  F  F35  1  0.598  0.090  0.090  1.0
[/CIF]
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The material described by Rb2Zr3OF12 crystallizes in the trigonal R-3m space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to six equivalent F(2) and six equivalent F(3) atoms to form face-sharing RbF12 cuboctahedra. In the second Rb site, Rb(2) is bonded to six equivalent F(4) atoms to form distorted corner-sharing RbF6 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. In the third Rb site, Rb(3) is bonded to three equivalent F(2) and three equivalent F(4) atoms to form distorted RbF6 octahedra that share corners with three equivalent Rb(2)F6 cuboctahedra and  a faceface with one Rb(1)F12 cuboctahedra. Zr(1) is bonded in a 8-coordinate geometry to one O(1), one F(4), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. O(1) is bonded in a trigonal planar geometry to three equivalent Zr(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Zr(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Rb(1), one Rb(3), and two equivalent Zr(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Rb(1) and two equivalent Zr(1) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Rb(2), one Rb(3), and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2Zr3OF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.100
_cell_length_b   11.100
_cell_length_c   11.100
_cell_angle_alpha   41.480
_cell_angle_beta   41.480
_cell_angle_gamma   41.480
_symmetry_Int_Tables_number   1
_cell_volume   542.248
_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
  Rb  Rb0  1  0.000  0.000  0.000  1.0
  Rb  Rb1  1  0.500  0.500  0.500  1.0
  Rb  Rb2  1  0.138  0.138  0.138  1.0
  Rb  Rb3  1  0.862  0.862  0.862  1.0
  Zr  Zr4  1  0.576  0.576  0.029  1.0
  Zr  Zr5  1  0.029  0.576  0.576  1.0
  Zr  Zr6  1  0.576  0.029  0.576  1.0
  Zr  Zr7  1  0.424  0.971  0.424  1.0
  Zr  Zr8  1  0.971  0.424  0.424  1.0
  Zr  Zr9  1  0.424  0.424  0.971  1.0
  O  O10  1  0.287  0.287  0.287  1.0
  O  O11  1  0.713  0.713  0.713  1.0
  F  F12  1  0.371  0.707  0.707  1.0
  F  F13  1  0.707  0.371  0.707  1.0
  F  F14  1  0.707  0.707  0.371  1.0
  F  F15  1  0.629  0.293  0.293  1.0
  F  F16  1  0.293  0.629  0.293  1.0
  F  F17  1  0.293  0.293  0.629  1.0
  F  F18  1  0.090  0.598  0.090  1.0
  F  F19  1  0.090  0.090  0.598  1.0
  F  F20  1  0.000  0.352  0.648  1.0
  F  F21  1  0.352  0.648  0.000  1.0
  F  F22  1  0.648  0.000  0.352  1.0
  F  F23  1  0.000  0.648  0.352  1.0
  F  F24  1  0.648  0.352  0.000  1.0
  F  F25  1  0.352  0.000  0.648  1.0
  F  F26  1  0.084  0.648  0.648  1.0
  F  F27  1  0.648  0.648  0.084  1.0
  F  F28  1  0.648  0.084  0.648  1.0
  F  F29  1  0.352  0.916  0.352  1.0
  F  F30  1  0.916  0.352  0.352  1.0
  F  F31  1  0.352  0.352  0.916  1.0
  F  F32  1  0.910  0.402  0.910  1.0
  F  F33  1  0.402  0.910  0.910  1.0
  F  F34  1  0.910  0.910  0.402  1.0
  F  F35  1  0.598  0.090  0.090  1.0
[/CIF]
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