The material described by CsTiMnOF5 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1) and four equivalent F(2) atoms to form distorted CsF5 square pyramids that share corners with four equivalent Ti(1)O2F4 octahedra and corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 61-72°. Ti(1) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form TiO2F4 octahedra that share corners with two equivalent Ti(1)O2F4 octahedra, corners with four equivalent Mn(1)F6 octahedra, and corners with four equivalent Cs(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 16-48°. Mn(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with four equivalent Ti(1)O2F4 octahedra, and corners with six equivalent Cs(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 48-49°. O(1) is bonded in a linear geometry to two equivalent Ti(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_CsTiMnOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.395
_cell_length_b   7.559
_cell_length_c   7.559
_cell_angle_alpha   60.674
_cell_angle_beta   119.286
_cell_angle_gamma   119.286
_symmetry_Int_Tables_number   1
_cell_volume   303.505
_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
  Cs  Cs0  1  0.120  0.370  0.370  1.0
  Cs  Cs1  1  0.880  0.630  0.630  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.500  0.000  1.000  1.0
  Mn  Mn4  1  0.500  0.500  1.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.774  0.024  0.024  1.0
  O  O7  1  0.226  0.976  0.976  1.0
  F  F8  1  0.582  0.331  0.332  1.0
  F  F9  1  0.419  0.669  0.669  1.0
  F  F10  1  0.846  0.690  0.054  1.0
  F  F11  1  0.399  0.690  0.054  1.0
  F  F12  1  0.846  0.054  0.690  1.0
  F  F13  1  0.601  0.946  0.310  1.0
  F  F14  1  0.399  0.054  0.690  1.0
  F  F15  1  0.601  0.310  0.946  1.0
  F  F16  1  0.154  0.946  0.310  1.0
  F  F17  1  0.154  0.310  0.946  1.0
[/CIF]
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The material described by CsTiMnOF5 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1) and four equivalent F(2) atoms to form distorted CsF5 square pyramids that share corners with four equivalent Ti(1)O2F4 octahedra and corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 61-72°. Ti(1) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form TiO2F4 octahedra that share corners with two equivalent Ti(1)O2F4 octahedra, corners with four equivalent Mn(1)F6 octahedra, and corners with four equivalent Cs(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 16-48°. Mn(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with four equivalent Ti(1)O2F4 octahedra, and corners with six equivalent Cs(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 48-49°. O(1) is bonded in a linear geometry to two equivalent Ti(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_CsTiMnOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.395
_cell_length_b   7.559
_cell_length_c   7.559
_cell_angle_alpha   60.674
_cell_angle_beta   119.286
_cell_angle_gamma   119.286
_symmetry_Int_Tables_number   1
_cell_volume   303.505
_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
  Cs  Cs0  1  0.120  0.370  0.370  1.0
  Cs  Cs1  1  0.880  0.630  0.630  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.500  0.000  1.000  1.0
  Mn  Mn4  1  0.500  0.500  1.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.774  0.024  0.024  1.0
  O  O7  1  0.226  0.976  0.976  1.0
  F  F8  1  0.582  0.331  0.332  1.0
  F  F9  1  0.419  0.669  0.669  1.0
  F  F10  1  0.846  0.690  0.054  1.0
  F  F11  1  0.399  0.690  0.054  1.0
  F  F12  1  0.846  0.054  0.690  1.0
  F  F13  1  0.601  0.946  0.310  1.0
  F  F14  1  0.399  0.054  0.690  1.0
  F  F15  1  0.601  0.310  0.946  1.0
  F  F16  1  0.154  0.946  0.310  1.0
  F  F17  1  0.154  0.310  0.946  1.0
[/CIF]
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