The material described by NaSrTiF6 crystallizes in the orthorhombic P2_12_12_1 space group. Na(1) is bonded to one F(2), one F(4), one F(5), one F(6), and two equivalent F(1) atoms to form distorted NaF6 octahedra that share corners with two equivalent Na(1)F6 octahedra, corners with two equivalent Ti(1)F6 octahedra, and edges with two equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 54-71°. Sr(1) is bonded in a 7-coordinate geometry to one F(1), one F(2), one F(4), one F(5), one F(6), and two equivalent F(3) atoms. Ti(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form TiF6 octahedra that share corners with two equivalent Na(1)F6 octahedra and edges with two equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are six inequivalent F sites. In the first F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Sr(1), and one Ti(1) atom. In the second F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Sr(1), and one Ti(1) atom. In the third F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Sr(1), and one Ti(1) atom. In the fourth F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Sr(1) and one Ti(1) atom. In the fifth F site, F(4) is bonded in a distorted trigonal planar geometry to one Na(1), one Sr(1), and one Ti(1) atom. In the sixth F site, F(5) is bonded in a trigonal planar geometry to one Na(1), one Sr(1), and one Ti(1) atom. is represented by the CIF card [CIF]
data_NaSrTiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.522
_cell_length_b   9.615
_cell_length_c   10.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   555.599
_cell_formula_units_Z   4
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
  Na  Na0  1  0.044  0.648  0.085  1.0
  Na  Na1  1  0.456  0.352  0.585  1.0
  Na  Na2  1  0.956  0.148  0.415  1.0
  Na  Na3  1  0.544  0.852  0.915  1.0
  Sr  Sr4  1  0.506  0.313  0.176  1.0
  Sr  Sr5  1  0.994  0.687  0.676  1.0
  Sr  Sr6  1  0.494  0.813  0.324  1.0
  Sr  Sr7  1  0.006  0.187  0.824  1.0
  Ti  Ti8  1  0.037  0.999  0.126  1.0
  Ti  Ti9  1  0.463  0.001  0.626  1.0
  Ti  Ti10  1  0.963  0.499  0.374  1.0
  Ti  Ti11  1  0.537  0.501  0.874  1.0
  F  F12  1  0.206  0.144  0.588  1.0
  F  F13  1  0.294  0.856  0.088  1.0
  F  F14  1  0.794  0.644  0.912  1.0
  F  F15  1  0.706  0.356  0.412  1.0
  F  F16  1  0.214  0.624  0.296  1.0
  F  F17  1  0.286  0.376  0.796  1.0
  F  F18  1  0.786  0.124  0.204  1.0
  F  F19  1  0.714  0.876  0.704  1.0
  F  F20  1  0.221  0.163  0.046  1.0
  F  F21  1  0.279  0.837  0.546  1.0
  F  F22  1  0.779  0.663  0.454  1.0
  F  F23  1  0.721  0.337  0.954  1.0
  F  F24  1  0.162  0.336  0.317  1.0
  F  F25  1  0.338  0.664  0.817  1.0
  F  F26  1  0.838  0.836  0.183  1.0
  F  F27  1  0.662  0.164  0.683  1.0
  F  F28  1  0.357  0.503  0.034  1.0
  F  F29  1  0.143  0.497  0.534  1.0
  F  F30  1  0.643  0.003  0.466  1.0
  F  F31  1  0.857  0.997  0.966  1.0
  F  F32  1  0.221  0.019  0.286  1.0
  F  F33  1  0.279  0.981  0.786  1.0
  F  F34  1  0.779  0.519  0.214  1.0
  F  F35  1  0.721  0.481  0.714  1.0
[/CIF]
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The material described by NaSrTiF6 crystallizes in the orthorhombic P2_12_12_1 space group. Na(1) is bonded to one F(2), one F(4), one F(5), one F(6), and two equivalent F(1) atoms to form distorted NaF6 octahedra that share corners with two equivalent Na(1)F6 octahedra, corners with two equivalent Ti(1)F6 octahedra, and edges with two equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 54-71°. Sr(1) is bonded in a 7-coordinate geometry to one F(1), one F(2), one F(4), one F(5), one F(6), and two equivalent F(3) atoms. Ti(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form TiF6 octahedra that share corners with two equivalent Na(1)F6 octahedra and edges with two equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are six inequivalent F sites. In the first F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Sr(1), and one Ti(1) atom. In the second F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Sr(1), and one Ti(1) atom. In the third F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Sr(1), and one Ti(1) atom. In the fourth F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Sr(1) and one Ti(1) atom. In the fifth F site, F(4) is bonded in a distorted trigonal planar geometry to one Na(1), one Sr(1), and one Ti(1) atom. In the sixth F site, F(5) is bonded in a trigonal planar geometry to one Na(1), one Sr(1), and one Ti(1) atom. is represented by the CIF card [CIF]
data_NaSrTiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.522
_cell_length_b   9.615
_cell_length_c   10.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   555.599
_cell_formula_units_Z   4
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
  Na  Na0  1  0.044  0.648  0.085  1.0
  Na  Na1  1  0.456  0.352  0.585  1.0
  Na  Na2  1  0.956  0.148  0.415  1.0
  Na  Na3  1  0.544  0.852  0.915  1.0
  Sr  Sr4  1  0.506  0.313  0.176  1.0
  Sr  Sr5  1  0.994  0.687  0.676  1.0
  Sr  Sr6  1  0.494  0.813  0.324  1.0
  Sr  Sr7  1  0.006  0.187  0.824  1.0
  Ti  Ti8  1  0.037  0.999  0.126  1.0
  Ti  Ti9  1  0.463  0.001  0.626  1.0
  Ti  Ti10  1  0.963  0.499  0.374  1.0
  Ti  Ti11  1  0.537  0.501  0.874  1.0
  F  F12  1  0.206  0.144  0.588  1.0
  F  F13  1  0.294  0.856  0.088  1.0
  F  F14  1  0.794  0.644  0.912  1.0
  F  F15  1  0.706  0.356  0.412  1.0
  F  F16  1  0.214  0.624  0.296  1.0
  F  F17  1  0.286  0.376  0.796  1.0
  F  F18  1  0.786  0.124  0.204  1.0
  F  F19  1  0.714  0.876  0.704  1.0
  F  F20  1  0.221  0.163  0.046  1.0
  F  F21  1  0.279  0.837  0.546  1.0
  F  F22  1  0.779  0.663  0.454  1.0
  F  F23  1  0.721  0.337  0.954  1.0
  F  F24  1  0.162  0.336  0.317  1.0
  F  F25  1  0.338  0.664  0.817  1.0
  F  F26  1  0.838  0.836  0.183  1.0
  F  F27  1  0.662  0.164  0.683  1.0
  F  F28  1  0.357  0.503  0.034  1.0
  F  F29  1  0.143  0.497  0.534  1.0
  F  F30  1  0.643  0.003  0.466  1.0
  F  F31  1  0.857  0.997  0.966  1.0
  F  F32  1  0.221  0.019  0.286  1.0
  F  F33  1  0.279  0.981  0.786  1.0
  F  F34  1  0.779  0.519  0.214  1.0
  F  F35  1  0.721  0.481  0.714  1.0
[/CIF]
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