The crystal structure described by Rb3TaF12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to four equivalent F(2) and four equivalent F(3) atoms to form corner-sharing RbF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 32-45°. In the second Rb site, Rb(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted corner-sharing RbF6 octahedra. Ta(1) is bonded in a body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Rb(2) and one Ta(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), and one Ta(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Rb(1) and one Rb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb3TaF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.291
_cell_length_b   8.291
_cell_length_c   7.749
_cell_angle_alpha   87.844
_cell_angle_beta   87.844
_cell_angle_gamma   127.205
_symmetry_Int_Tables_number   1
_cell_volume   422.707
_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
  Rb  Rb0  1  0.000  0.000  0.500  1.0
  Rb  Rb1  1  0.000  0.500  0.000  1.0
  Rb  Rb2  1  0.500  0.000  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.298  0.143  0.086  1.0
  F  F5  1  0.702  0.857  0.914  1.0
  F  F6  1  0.816  0.984  0.181  1.0
  F  F7  1  0.857  0.702  0.914  1.0
  F  F8  1  0.184  0.016  0.819  1.0
  F  F9  1  0.143  0.298  0.086  1.0
  F  F10  1  0.882  0.605  0.686  1.0
  F  F11  1  0.016  0.184  0.819  1.0
  F  F12  1  0.118  0.395  0.314  1.0
  F  F13  1  0.984  0.816  0.181  1.0
  F  F14  1  0.395  0.118  0.314  1.0
  F  F15  1  0.605  0.882  0.686  1.0
[/CIF]
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The crystal structure described by Rb3TaF12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to four equivalent F(2) and four equivalent F(3) atoms to form corner-sharing RbF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 32-45°. In the second Rb site, Rb(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted corner-sharing RbF6 octahedra. Ta(1) is bonded in a body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Rb(2) and one Ta(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), and one Ta(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Rb(1) and one Rb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb3TaF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.291
_cell_length_b   8.291
_cell_length_c   7.749
_cell_angle_alpha   87.844
_cell_angle_beta   87.844
_cell_angle_gamma   127.205
_symmetry_Int_Tables_number   1
_cell_volume   422.707
_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
  Rb  Rb0  1  0.000  0.000  0.500  1.0
  Rb  Rb1  1  0.000  0.500  0.000  1.0
  Rb  Rb2  1  0.500  0.000  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.298  0.143  0.086  1.0
  F  F5  1  0.702  0.857  0.914  1.0
  F  F6  1  0.816  0.984  0.181  1.0
  F  F7  1  0.857  0.702  0.914  1.0
  F  F8  1  0.184  0.016  0.819  1.0
  F  F9  1  0.143  0.298  0.086  1.0
  F  F10  1  0.882  0.605  0.686  1.0
  F  F11  1  0.016  0.184  0.819  1.0
  F  F12  1  0.118  0.395  0.314  1.0
  F  F13  1  0.984  0.816  0.181  1.0
  F  F14  1  0.395  0.118  0.314  1.0
  F  F15  1  0.605  0.882  0.686  1.0
[/CIF]
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