The material structure described by CrNiF6Tl is Upper Bainite-derived structured and crystallizes in the orthorhombic Imma space group. The structure consists of four 7440-28-0 atoms inside a CrNiF6 framework. In the CrNiF6 framework, Cr(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form CrF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra and corners with four equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. Ni(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra and corners with four equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Cr(1) atoms. In the second F site, F(2) is bonded in a bent 120 degrees geometry to two equivalent Ni(1) atoms. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one Ni(1) atom. is represented by the CIF file [CIF]
data_TlCrNiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.334
_cell_length_b   7.334
_cell_length_c   7.334
_cell_angle_alpha   120.352
_cell_angle_beta   119.892
_cell_angle_gamma   89.789
_symmetry_Int_Tables_number   1
_cell_volume   278.461
_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
  Tl  Tl0  1  0.368  0.618  0.750  1.0
  Tl  Tl1  1  0.632  0.382  0.250  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.318  0.068  0.250  1.0
  F  F7  1  0.923  0.673  0.250  1.0
  F  F8  1  0.329  0.684  0.259  1.0
  F  F9  1  0.925  0.070  0.241  1.0
  F  F10  1  0.329  0.070  0.645  1.0
  F  F11  1  0.925  0.684  0.855  1.0
  F  F12  1  0.682  0.932  0.750  1.0
  F  F13  1  0.077  0.327  0.750  1.0
  F  F14  1  0.671  0.316  0.741  1.0
  F  F15  1  0.075  0.930  0.759  1.0
  F  F16  1  0.671  0.930  0.355  1.0
  F  F17  1  0.075  0.316  0.145  1.0
[/CIF]
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The material structure described by CrNiF6Tl is Upper Bainite-derived structured and crystallizes in the orthorhombic Imma space group. The structure consists of four 7440-28-0 atoms inside a CrNiF6 framework. In the CrNiF6 framework, Cr(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form CrF6 octahedra that share corners with two equivalent Cr(1)F6 octahedra and corners with four equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. Ni(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra and corners with four equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Cr(1) atoms. In the second F site, F(2) is bonded in a bent 120 degrees geometry to two equivalent Ni(1) atoms. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one Ni(1) atom. is represented by the CIF file [CIF]
data_TlCrNiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.334
_cell_length_b   7.334
_cell_length_c   7.334
_cell_angle_alpha   120.352
_cell_angle_beta   119.892
_cell_angle_gamma   89.789
_symmetry_Int_Tables_number   1
_cell_volume   278.461
_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
  Tl  Tl0  1  0.368  0.618  0.750  1.0
  Tl  Tl1  1  0.632  0.382  0.250  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Cr  Cr3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.318  0.068  0.250  1.0
  F  F7  1  0.923  0.673  0.250  1.0
  F  F8  1  0.329  0.684  0.259  1.0
  F  F9  1  0.925  0.070  0.241  1.0
  F  F10  1  0.329  0.070  0.645  1.0
  F  F11  1  0.925  0.684  0.855  1.0
  F  F12  1  0.682  0.932  0.750  1.0
  F  F13  1  0.077  0.327  0.750  1.0
  F  F14  1  0.671  0.316  0.741  1.0
  F  F15  1  0.075  0.930  0.759  1.0
  F  F16  1  0.671  0.930  0.355  1.0
  F  F17  1  0.075  0.316  0.145  1.0
[/CIF]
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