The material described by Na2TiCl4 crystallizes in the orthorhombic Pbam space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent Cl(1) and four equivalent Cl(2) atoms. Ti(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form edge-sharing TiCl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1) and two equivalent Ti(1) atoms. In the second Cl site, Cl(2) is bonded to four equivalent Na(1) and one Ti(1) atom to form a mixture of distorted edge and corner-sharing ClNa4Ti trigonal bipyramids. is represented by the CIF card [CIF]
data_Na2TiCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.764
_cell_length_b   6.999
_cell_length_c   12.244
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.586
_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  0.000  0.417  0.318  1.0
  Na  Na1  1  0.000  0.583  0.682  1.0
  Na  Na2  1  0.000  0.917  0.182  1.0
  Na  Na3  1  0.000  0.083  0.818  1.0
  Ti  Ti4  1  0.500  0.000  0.500  1.0
  Ti  Ti5  1  0.500  0.500  0.000  1.0
  Cl  Cl6  1  0.000  0.262  0.042  1.0
  Cl  Cl7  1  0.500  0.877  0.696  1.0
  Cl  Cl8  1  0.500  0.123  0.304  1.0
  Cl  Cl9  1  0.500  0.377  0.804  1.0
  Cl  Cl10  1  0.500  0.623  0.196  1.0
  Cl  Cl11  1  0.000  0.762  0.458  1.0
  Cl  Cl12  1  0.000  0.238  0.542  1.0
  Cl  Cl13  1  0.000  0.738  0.958  1.0
[/CIF]
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The material described by Na2TiCl4 crystallizes in the orthorhombic Pbam space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent Cl(1) and four equivalent Cl(2) atoms. Ti(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form edge-sharing TiCl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1) and two equivalent Ti(1) atoms. In the second Cl site, Cl(2) is bonded to four equivalent Na(1) and one Ti(1) atom to form a mixture of distorted edge and corner-sharing ClNa4Ti trigonal bipyramids. is represented by the CIF card [CIF]
data_Na2TiCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.764
_cell_length_b   6.999
_cell_length_c   12.244
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.586
_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  0.000  0.417  0.318  1.0
  Na  Na1  1  0.000  0.583  0.682  1.0
  Na  Na2  1  0.000  0.917  0.182  1.0
  Na  Na3  1  0.000  0.083  0.818  1.0
  Ti  Ti4  1  0.500  0.000  0.500  1.0
  Ti  Ti5  1  0.500  0.500  0.000  1.0
  Cl  Cl6  1  0.000  0.262  0.042  1.0
  Cl  Cl7  1  0.500  0.877  0.696  1.0
  Cl  Cl8  1  0.500  0.123  0.304  1.0
  Cl  Cl9  1  0.500  0.377  0.804  1.0
  Cl  Cl10  1  0.500  0.623  0.196  1.0
  Cl  Cl11  1  0.000  0.762  0.458  1.0
  Cl  Cl12  1  0.000  0.238  0.542  1.0
  Cl  Cl13  1  0.000  0.738  0.958  1.0
[/CIF]
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