The material described by Rb2TiOF5 crystallizes in the orthorhombic Cmcm space group. Rb(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent F(1), and two equivalent F(2) atoms. Ti(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. O(1) is bonded in an L-shaped geometry to two equivalent Rb(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Rb(1) and one Ti(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to two equivalent Rb(1) and one Ti(1) atom. In the third F site, F(3) is bonded in a linear geometry to two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Rb2TiOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.651
_cell_length_b   6.651
_cell_length_c   8.071
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.209
_symmetry_Int_Tables_number   1
_cell_volume   354.959
_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  0.492  0.919  0.250  1.0
  Rb  Rb1  1  0.081  0.508  0.750  1.0
  Rb  Rb2  1  0.508  0.081  0.750  1.0
  Rb  Rb3  1  0.919  0.492  0.250  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.522  0.522  0.750  1.0
  O  O7  1  0.478  0.478  0.250  1.0
  F  F8  1  0.192  0.808  0.500  1.0
  F  F9  1  0.192  0.808  0.000  1.0
  F  F10  1  0.808  0.192  0.500  1.0
  F  F11  1  0.808  0.192  0.000  1.0
  F  F12  1  0.791  0.791  0.498  1.0
  F  F13  1  0.209  0.209  0.502  1.0
  F  F14  1  0.791  0.791  0.002  1.0
  F  F15  1  0.209  0.209  0.998  1.0
  F  F16  1  0.997  0.997  0.250  1.0
  F  F17  1  0.003  0.003  0.750  1.0
[/CIF]
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The material described by Rb2TiOF5 crystallizes in the orthorhombic Cmcm space group. Rb(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent F(1), and two equivalent F(2) atoms. Ti(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. O(1) is bonded in an L-shaped geometry to two equivalent Rb(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Rb(1) and one Ti(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to two equivalent Rb(1) and one Ti(1) atom. In the third F site, F(3) is bonded in a linear geometry to two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Rb2TiOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.651
_cell_length_b   6.651
_cell_length_c   8.071
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.209
_symmetry_Int_Tables_number   1
_cell_volume   354.959
_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  0.492  0.919  0.250  1.0
  Rb  Rb1  1  0.081  0.508  0.750  1.0
  Rb  Rb2  1  0.508  0.081  0.750  1.0
  Rb  Rb3  1  0.919  0.492  0.250  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.522  0.522  0.750  1.0
  O  O7  1  0.478  0.478  0.250  1.0
  F  F8  1  0.192  0.808  0.500  1.0
  F  F9  1  0.192  0.808  0.000  1.0
  F  F10  1  0.808  0.192  0.500  1.0
  F  F11  1  0.808  0.192  0.000  1.0
  F  F12  1  0.791  0.791  0.498  1.0
  F  F13  1  0.209  0.209  0.502  1.0
  F  F14  1  0.791  0.791  0.002  1.0
  F  F15  1  0.209  0.209  0.998  1.0
  F  F16  1  0.997  0.997  0.250  1.0
  F  F17  1  0.003  0.003  0.750  1.0
[/CIF]
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