The crystal structure described by NaTi3F7 crystallizes in the monoclinic C2/c space group. Na(1) is bonded to two equivalent F(3), two equivalent F(4), and four equivalent F(2) atoms to form distorted NaF8 hexagonal bipyramids that share edges with two equivalent Na(1)F8 hexagonal bipyramids, edges with two equivalent Ti(2)F6 octahedra, and edges with four equivalent Ti(1)F6 octahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form TiF6 octahedra that share corners with four equivalent Ti(2)F6 octahedra and edges with four equivalent Na(1)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 52-69°. In the second Ti site, Ti(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form distorted TiF6 octahedra that share corners with two equivalent Ti(2)F6 octahedra, corners with four equivalent Ti(1)F6 octahedra, and edges with two equivalent Na(1)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 52-69°. In the third Ti site, Ti(3) is bonded in a distorted square co-planar geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Ti(2) and two equivalent Ti(3) atoms. In the second F site, F(2) is bonded to two equivalent Na(1), one Ti(1), and one Ti(3) atom to form distorted FNa2Ti2 tetrahedra that share corners with six equivalent F(2)Na2Ti2 tetrahedra, corners with four equivalent F(3)NaTi3 trigonal pyramids,  an edgeedge with one F(2)Na2Ti2 tetrahedra, and edges with two equivalent F(3)NaTi3 trigonal pyramids. In the third F site, F(3) is bonded to one Na(1), one Ti(1), one Ti(2), and one Ti(3) atom to form distorted FNaTi3 trigonal pyramids that share corners with four equivalent F(2)Na2Ti2 tetrahedra, corners with four equivalent F(3)NaTi3 trigonal pyramids, and edges with two equivalent F(2)Na2Ti2 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Na(1), one Ti(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaTi3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.273
_cell_length_b   7.273
_cell_length_c   7.688
_cell_angle_alpha   58.795
_cell_angle_beta   58.795
_cell_angle_gamma   60.092
_symmetry_Int_Tables_number   1
_cell_volume   282.401
_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
  Na  Na0  1  0.500  0.500  0.000  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.500  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Ti  Ti6  1  0.000  0.500  0.000  1.0
  Ti  Ti7  1  0.500  0.000  0.500  1.0
  F  F8  1  0.863  0.137  0.250  1.0
  F  F9  1  0.137  0.863  0.750  1.0
  F  F10  1  0.357  0.339  0.425  1.0
  F  F11  1  0.661  0.643  0.075  1.0
  F  F12  1  0.643  0.661  0.575  1.0
  F  F13  1  0.339  0.357  0.925  1.0
  F  F14  1  0.373  0.957  0.829  1.0
  F  F15  1  0.043  0.627  0.671  1.0
  F  F16  1  0.145  0.689  0.179  1.0
  F  F17  1  0.311  0.855  0.321  1.0
  F  F18  1  0.855  0.311  0.821  1.0
  F  F19  1  0.689  0.145  0.679  1.0
  F  F20  1  0.957  0.373  0.329  1.0
  F  F21  1  0.627  0.043  0.171  1.0
[/CIF]
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The crystal structure described by NaTi3F7 crystallizes in the monoclinic C2/c space group. Na(1) is bonded to two equivalent F(3), two equivalent F(4), and four equivalent F(2) atoms to form distorted NaF8 hexagonal bipyramids that share edges with two equivalent Na(1)F8 hexagonal bipyramids, edges with two equivalent Ti(2)F6 octahedra, and edges with four equivalent Ti(1)F6 octahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form TiF6 octahedra that share corners with four equivalent Ti(2)F6 octahedra and edges with four equivalent Na(1)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 52-69°. In the second Ti site, Ti(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form distorted TiF6 octahedra that share corners with two equivalent Ti(2)F6 octahedra, corners with four equivalent Ti(1)F6 octahedra, and edges with two equivalent Na(1)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 52-69°. In the third Ti site, Ti(3) is bonded in a distorted square co-planar geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Ti(2) and two equivalent Ti(3) atoms. In the second F site, F(2) is bonded to two equivalent Na(1), one Ti(1), and one Ti(3) atom to form distorted FNa2Ti2 tetrahedra that share corners with six equivalent F(2)Na2Ti2 tetrahedra, corners with four equivalent F(3)NaTi3 trigonal pyramids,  an edgeedge with one F(2)Na2Ti2 tetrahedra, and edges with two equivalent F(3)NaTi3 trigonal pyramids. In the third F site, F(3) is bonded to one Na(1), one Ti(1), one Ti(2), and one Ti(3) atom to form distorted FNaTi3 trigonal pyramids that share corners with four equivalent F(2)Na2Ti2 tetrahedra, corners with four equivalent F(3)NaTi3 trigonal pyramids, and edges with two equivalent F(2)Na2Ti2 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Na(1), one Ti(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaTi3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.273
_cell_length_b   7.273
_cell_length_c   7.688
_cell_angle_alpha   58.795
_cell_angle_beta   58.795
_cell_angle_gamma   60.092
_symmetry_Int_Tables_number   1
_cell_volume   282.401
_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
  Na  Na0  1  0.500  0.500  0.000  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.500  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Ti  Ti6  1  0.000  0.500  0.000  1.0
  Ti  Ti7  1  0.500  0.000  0.500  1.0
  F  F8  1  0.863  0.137  0.250  1.0
  F  F9  1  0.137  0.863  0.750  1.0
  F  F10  1  0.357  0.339  0.425  1.0
  F  F11  1  0.661  0.643  0.075  1.0
  F  F12  1  0.643  0.661  0.575  1.0
  F  F13  1  0.339  0.357  0.925  1.0
  F  F14  1  0.373  0.957  0.829  1.0
  F  F15  1  0.043  0.627  0.671  1.0
  F  F16  1  0.145  0.689  0.179  1.0
  F  F17  1  0.311  0.855  0.321  1.0
  F  F18  1  0.855  0.311  0.821  1.0
  F  F19  1  0.689  0.145  0.679  1.0
  F  F20  1  0.957  0.373  0.329  1.0
  F  F21  1  0.627  0.043  0.171  1.0
[/CIF]
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