The structure described by NaCuTiS3 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms. Ti(1) is bonded to one S(2), two equivalent S(3), and three equivalent S(1) atoms to form distorted TiS6 octahedra that share  a cornercorner with one Cu(1)S4 tetrahedra, edges with four equivalent Ti(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to one S(3) and three equivalent S(2) atoms to form distorted CuS4 tetrahedra that share  a cornercorner with one Ti(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1) and three equivalent Ti(1) atoms to form distorted edge-sharing SNa2Ti3 trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Na(1), one Ti(1), and three equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to three equivalent Na(1), two equivalent Ti(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaTiCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.570
_cell_length_b   9.579
_cell_length_c   12.831
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   438.818
_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  0.250  0.042  0.233  1.0
  Na  Na1  1  0.750  0.958  0.767  1.0
  Na  Na2  1  0.750  0.542  0.267  1.0
  Na  Na3  1  0.250  0.458  0.733  1.0
  Ti  Ti4  1  0.250  0.326  0.012  1.0
  Ti  Ti5  1  0.750  0.674  0.988  1.0
  Ti  Ti6  1  0.750  0.826  0.488  1.0
  Ti  Ti7  1  0.250  0.174  0.512  1.0
  Cu  Cu8  1  0.250  0.595  0.488  1.0
  Cu  Cu9  1  0.750  0.405  0.512  1.0
  Cu  Cu10  1  0.750  0.095  0.012  1.0
  Cu  Cu11  1  0.250  0.905  0.988  1.0
  S  S12  1  0.250  0.566  0.095  1.0
  S  S13  1  0.750  0.434  0.905  1.0
  S  S14  1  0.750  0.066  0.405  1.0
  S  S15  1  0.250  0.934  0.595  1.0
  S  S16  1  0.250  0.373  0.401  1.0
  S  S17  1  0.750  0.627  0.599  1.0
  S  S18  1  0.750  0.873  0.099  1.0
  S  S19  1  0.250  0.127  0.901  1.0
  S  S20  1  0.250  0.761  0.365  1.0
  S  S21  1  0.750  0.239  0.635  1.0
  S  S22  1  0.750  0.261  0.135  1.0
  S  S23  1  0.250  0.739  0.865  1.0
[/CIF]
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The structure described by NaCuTiS3 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms. Ti(1) is bonded to one S(2), two equivalent S(3), and three equivalent S(1) atoms to form distorted TiS6 octahedra that share  a cornercorner with one Cu(1)S4 tetrahedra, edges with four equivalent Ti(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to one S(3) and three equivalent S(2) atoms to form distorted CuS4 tetrahedra that share  a cornercorner with one Ti(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1) and three equivalent Ti(1) atoms to form distorted edge-sharing SNa2Ti3 trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Na(1), one Ti(1), and three equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to three equivalent Na(1), two equivalent Ti(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaTiCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.570
_cell_length_b   9.579
_cell_length_c   12.831
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   438.818
_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  0.250  0.042  0.233  1.0
  Na  Na1  1  0.750  0.958  0.767  1.0
  Na  Na2  1  0.750  0.542  0.267  1.0
  Na  Na3  1  0.250  0.458  0.733  1.0
  Ti  Ti4  1  0.250  0.326  0.012  1.0
  Ti  Ti5  1  0.750  0.674  0.988  1.0
  Ti  Ti6  1  0.750  0.826  0.488  1.0
  Ti  Ti7  1  0.250  0.174  0.512  1.0
  Cu  Cu8  1  0.250  0.595  0.488  1.0
  Cu  Cu9  1  0.750  0.405  0.512  1.0
  Cu  Cu10  1  0.750  0.095  0.012  1.0
  Cu  Cu11  1  0.250  0.905  0.988  1.0
  S  S12  1  0.250  0.566  0.095  1.0
  S  S13  1  0.750  0.434  0.905  1.0
  S  S14  1  0.750  0.066  0.405  1.0
  S  S15  1  0.250  0.934  0.595  1.0
  S  S16  1  0.250  0.373  0.401  1.0
  S  S17  1  0.750  0.627  0.599  1.0
  S  S18  1  0.750  0.873  0.099  1.0
  S  S19  1  0.250  0.127  0.901  1.0
  S  S20  1  0.250  0.761  0.365  1.0
  S  S21  1  0.750  0.239  0.635  1.0
  S  S22  1  0.750  0.261  0.135  1.0
  S  S23  1  0.250  0.739  0.865  1.0
[/CIF]
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