The crystal structure described by U3TiS6 crystallizes in the orthorhombic Pmc2_1 space group. There are three inequivalent U sites. In the first U site, U(1) is bonded in a 7-coordinate geometry to one S(5), two equivalent S(2), two equivalent S(3), and two equivalent S(6) atoms. In the second U site, U(2) is bonded to one S(4), two equivalent S(1), two equivalent S(3), and two equivalent S(6) atoms to form a mixture of distorted edge and corner-sharing US7 pentagonal bipyramids. In the third U site, U(3) is bonded to one S(3), two equivalent S(2), two equivalent S(4), and two equivalent S(5) atoms to form a mixture of distorted edge and corner-sharing US7 pentagonal bipyramids. Ti(1) is bonded in a 7-coordinate geometry to one S(6), two equivalent S(1), two equivalent S(4), and two equivalent S(5) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent U(2) and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent U(1) and two equivalent U(3) atoms. In the third S site, S(3) is bonded to one U(3), two equivalent U(1), and two equivalent U(2) atoms to form SU5 square pyramids that share corners with four equivalent S(5)U3Ti2 square pyramids, corners with four equivalent S(6)U4Ti square pyramids, edges with two equivalent S(4)U3Ti2 square pyramids, edges with two equivalent S(6)U4Ti square pyramids, and edges with two equivalent S(3)U5 square pyramids. In the fourth S site, S(4) is bonded to one U(2), two equivalent U(3), and two equivalent Ti(1) atoms to form SU3Ti2 square pyramids that share corners with four equivalent S(5)U3Ti2 square pyramids, corners with four equivalent S(6)U4Ti square pyramids, edges with two equivalent S(4)U3Ti2 square pyramids, edges with two equivalent S(5)U3Ti2 square pyramids, and edges with two equivalent S(3)U5 square pyramids. In the fifth S site, S(5) is bonded to one U(1), two equivalent U(3), and two equivalent Ti(1) atoms to form SU3Ti2 square pyramids that share corners with four equivalent S(4)U3Ti2 square pyramids, corners with four equivalent S(3)U5 square pyramids, edges with two equivalent S(4)U3Ti2 square pyramids, edges with two equivalent S(5)U3Ti2 square pyramids, and edges with two equivalent S(6)U4Ti square pyramids. In the sixth S site, S(6) is bonded to two equivalent U(1), two equivalent U(2), and one Ti(1) atom to form distorted SU4Ti square pyramids that share corners with four equivalent S(4)U3Ti2 square pyramids, corners with four equivalent S(3)U5 square pyramids, edges with two equivalent S(5)U3Ti2 square pyramids, edges with two equivalent S(6)U4Ti square pyramids, and edges with two equivalent S(3)U5 square pyramids. is represented by the CIF file [CIF]
data_U3TiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.700
_cell_length_b   10.324
_cell_length_c   10.495
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   400.941
_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
  U  U0  1  0.000  0.316  0.258  1.0
  U  U1  1  0.000  0.816  0.742  1.0
  U  U2  1  0.000  0.484  0.926  1.0
  U  U3  1  0.000  0.984  0.074  1.0
  U  U4  1  0.500  0.516  0.562  1.0
  U  U5  1  0.500  0.016  0.438  1.0
  Ti  Ti6  1  0.500  0.674  0.219  1.0
  Ti  Ti7  1  0.500  0.174  0.781  1.0
  S  S8  1  0.000  0.719  0.055  1.0
  S  S9  1  0.000  0.219  0.945  1.0
  S  S10  1  0.500  0.281  0.448  1.0
  S  S11  1  0.500  0.781  0.552  1.0
  S  S12  1  0.500  0.628  0.805  1.0
  S  S13  1  0.500  0.128  0.195  1.0
  S  S14  1  0.000  0.369  0.693  1.0
  S  S15  1  0.000  0.869  0.307  1.0
  S  S16  1  0.000  0.563  0.367  1.0
  S  S17  1  0.000  0.063  0.633  1.0
  S  S18  1  0.500  0.451  0.117  1.0
  S  S19  1  0.500  0.951  0.883  1.0
[/CIF]
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The crystal structure described by U3TiS6 crystallizes in the orthorhombic Pmc2_1 space group. There are three inequivalent U sites. In the first U site, U(1) is bonded in a 7-coordinate geometry to one S(5), two equivalent S(2), two equivalent S(3), and two equivalent S(6) atoms. In the second U site, U(2) is bonded to one S(4), two equivalent S(1), two equivalent S(3), and two equivalent S(6) atoms to form a mixture of distorted edge and corner-sharing US7 pentagonal bipyramids. In the third U site, U(3) is bonded to one S(3), two equivalent S(2), two equivalent S(4), and two equivalent S(5) atoms to form a mixture of distorted edge and corner-sharing US7 pentagonal bipyramids. Ti(1) is bonded in a 7-coordinate geometry to one S(6), two equivalent S(1), two equivalent S(4), and two equivalent S(5) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent U(2) and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent U(1) and two equivalent U(3) atoms. In the third S site, S(3) is bonded to one U(3), two equivalent U(1), and two equivalent U(2) atoms to form SU5 square pyramids that share corners with four equivalent S(5)U3Ti2 square pyramids, corners with four equivalent S(6)U4Ti square pyramids, edges with two equivalent S(4)U3Ti2 square pyramids, edges with two equivalent S(6)U4Ti square pyramids, and edges with two equivalent S(3)U5 square pyramids. In the fourth S site, S(4) is bonded to one U(2), two equivalent U(3), and two equivalent Ti(1) atoms to form SU3Ti2 square pyramids that share corners with four equivalent S(5)U3Ti2 square pyramids, corners with four equivalent S(6)U4Ti square pyramids, edges with two equivalent S(4)U3Ti2 square pyramids, edges with two equivalent S(5)U3Ti2 square pyramids, and edges with two equivalent S(3)U5 square pyramids. In the fifth S site, S(5) is bonded to one U(1), two equivalent U(3), and two equivalent Ti(1) atoms to form SU3Ti2 square pyramids that share corners with four equivalent S(4)U3Ti2 square pyramids, corners with four equivalent S(3)U5 square pyramids, edges with two equivalent S(4)U3Ti2 square pyramids, edges with two equivalent S(5)U3Ti2 square pyramids, and edges with two equivalent S(6)U4Ti square pyramids. In the sixth S site, S(6) is bonded to two equivalent U(1), two equivalent U(2), and one Ti(1) atom to form distorted SU4Ti square pyramids that share corners with four equivalent S(4)U3Ti2 square pyramids, corners with four equivalent S(3)U5 square pyramids, edges with two equivalent S(5)U3Ti2 square pyramids, edges with two equivalent S(6)U4Ti square pyramids, and edges with two equivalent S(3)U5 square pyramids. is represented by the CIF file [CIF]
data_U3TiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.700
_cell_length_b   10.324
_cell_length_c   10.495
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   400.941
_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
  U  U0  1  0.000  0.316  0.258  1.0
  U  U1  1  0.000  0.816  0.742  1.0
  U  U2  1  0.000  0.484  0.926  1.0
  U  U3  1  0.000  0.984  0.074  1.0
  U  U4  1  0.500  0.516  0.562  1.0
  U  U5  1  0.500  0.016  0.438  1.0
  Ti  Ti6  1  0.500  0.674  0.219  1.0
  Ti  Ti7  1  0.500  0.174  0.781  1.0
  S  S8  1  0.000  0.719  0.055  1.0
  S  S9  1  0.000  0.219  0.945  1.0
  S  S10  1  0.500  0.281  0.448  1.0
  S  S11  1  0.500  0.781  0.552  1.0
  S  S12  1  0.500  0.628  0.805  1.0
  S  S13  1  0.500  0.128  0.195  1.0
  S  S14  1  0.000  0.369  0.693  1.0
  S  S15  1  0.000  0.869  0.307  1.0
  S  S16  1  0.000  0.563  0.367  1.0
  S  S17  1  0.000  0.063  0.633  1.0
  S  S18  1  0.500  0.451  0.117  1.0
  S  S19  1  0.500  0.951  0.883  1.0
[/CIF]
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