The material described by Rb3BrF12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to two equivalent Br(1), four equivalent F(2), and four equivalent F(3) atoms. In the second Rb site, Rb(2) is bonded to two equivalent Br(1), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted corner-sharing RbBr2F6 hexagonal bipyramids. Br(1) is bonded to two equivalent Rb(1) and four equivalent Rb(2) atoms to form corner-sharing BrRb6 octahedra. The corner-sharing octahedra are not tilted. 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 F(1) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Rb(1), one Rb(2), and one F(3) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Rb(1), one Rb(2), one F(2), and one F(3) atom. is represented by the CIF card [CIF]
data_Rb3BrF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.867
_cell_length_b   6.867
_cell_length_c   7.511
_cell_angle_alpha   86.989
_cell_angle_beta   86.989
_cell_angle_gamma   89.729
_symmetry_Int_Tables_number   1
_cell_volume   353.200
_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
  Br  Br3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.490  0.638  0.208  1.0
  F  F5  1  0.510  0.362  0.792  1.0
  F  F6  1  0.638  0.088  0.314  1.0
  F  F7  1  0.362  0.510  0.792  1.0
  F  F8  1  0.362  0.912  0.686  1.0
  F  F9  1  0.638  0.490  0.208  1.0
  F  F10  1  0.206  0.388  0.324  1.0
  F  F11  1  0.912  0.362  0.686  1.0
  F  F12  1  0.794  0.612  0.676  1.0
  F  F13  1  0.088  0.638  0.314  1.0
  F  F14  1  0.612  0.794  0.676  1.0
  F  F15  1  0.388  0.206  0.324  1.0
[/CIF]
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The material described by Rb3BrF12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 8-coordinate geometry to two equivalent Br(1), four equivalent F(2), and four equivalent F(3) atoms. In the second Rb site, Rb(2) is bonded to two equivalent Br(1), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted corner-sharing RbBr2F6 hexagonal bipyramids. Br(1) is bonded to two equivalent Rb(1) and four equivalent Rb(2) atoms to form corner-sharing BrRb6 octahedra. The corner-sharing octahedra are not tilted. 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 F(1) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Rb(1), one Rb(2), and one F(3) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Rb(1), one Rb(2), one F(2), and one F(3) atom. is represented by the CIF card [CIF]
data_Rb3BrF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.867
_cell_length_b   6.867
_cell_length_c   7.511
_cell_angle_alpha   86.989
_cell_angle_beta   86.989
_cell_angle_gamma   89.729
_symmetry_Int_Tables_number   1
_cell_volume   353.200
_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
  Br  Br3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.490  0.638  0.208  1.0
  F  F5  1  0.510  0.362  0.792  1.0
  F  F6  1  0.638  0.088  0.314  1.0
  F  F7  1  0.362  0.510  0.792  1.0
  F  F8  1  0.362  0.912  0.686  1.0
  F  F9  1  0.638  0.490  0.208  1.0
  F  F10  1  0.206  0.388  0.324  1.0
  F  F11  1  0.912  0.362  0.686  1.0
  F  F12  1  0.794  0.612  0.676  1.0
  F  F13  1  0.088  0.638  0.314  1.0
  F  F14  1  0.612  0.794  0.676  1.0
  F  F15  1  0.388  0.206  0.324  1.0
[/CIF]
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