The material structure described by YbPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted YbS8 hexagonal bipyramids that share edges with four equivalent P(1)S4 tetrahedra. In the second Yb site, Yb(2) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. P(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form PS4 tetrahedra that share edges with two equivalent Yb(1)S8 hexagonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a T-shaped geometry to one Yb(1), one Yb(2), and one P(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Yb(1), one Yb(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_YbPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.088
_cell_length_b   12.088
_cell_length_c   12.088
_cell_angle_alpha   124.807
_cell_angle_beta   124.807
_cell_angle_gamma   81.858
_symmetry_Int_Tables_number   1
_cell_volume   1145.361
_cell_formula_units_Z   8
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
  Yb  Yb0  1  0.000  0.500  0.500  1.0
  Yb  Yb1  1  0.250  0.250  0.000  1.0
  Yb  Yb2  1  0.500  0.000  0.500  1.0
  Yb  Yb3  1  0.000  0.000  0.000  1.0
  Yb  Yb4  1  0.500  0.500  0.000  1.0
  Yb  Yb5  1  0.250  0.750  0.500  1.0
  Yb  Yb6  1  0.750  0.750  0.000  1.0
  Yb  Yb7  1  0.750  0.250  0.500  1.0
  P  P8  1  0.625  0.924  0.799  1.0
  P  P9  1  0.576  0.875  0.201  1.0
  P  P10  1  0.076  0.875  0.701  1.0
  P  P11  1  0.674  0.375  0.799  1.0
  P  P12  1  0.125  0.326  0.701  1.0
  P  P13  1  0.174  0.375  0.299  1.0
  P  P14  1  0.125  0.826  0.201  1.0
  P  P15  1  0.625  0.424  0.299  1.0
  S  S16  1  0.039  0.844  0.313  1.0
  S  S17  1  0.275  0.225  0.241  1.0
  S  S18  1  0.539  0.226  0.195  1.0
  S  S19  1  0.711  0.406  0.187  1.0
  S  S20  1  0.475  0.025  0.259  1.0
  S  S21  1  0.266  0.525  0.550  1.0
  S  S22  1  0.774  0.969  0.313  1.0
  S  S23  1  0.656  0.461  0.687  1.0
  S  S24  1  0.966  0.725  0.950  1.0
  S  S25  1  0.531  0.726  0.687  1.0
  S  S26  1  0.594  0.781  0.305  1.0
  S  S27  1  0.476  0.289  0.695  1.0
  S  S28  1  0.219  0.524  0.813  1.0
  S  S29  1  0.284  0.734  0.259  1.0
  S  S30  1  0.766  0.216  0.741  1.0
  S  S31  1  0.975  0.716  0.450  1.0
  S  S32  1  0.475  0.025  0.741  1.0
  S  S33  1  0.211  0.024  0.305  1.0
  S  S34  1  0.775  0.016  0.050  1.0
  S  S35  1  0.031  0.344  0.805  1.0
  S  S36  1  0.984  0.034  0.759  1.0
  S  S37  1  0.466  0.516  0.241  1.0
  S  S38  1  0.975  0.234  0.450  1.0
  S  S39  1  0.274  0.961  0.805  1.0
  S  S40  1  0.156  0.469  0.195  1.0
  S  S41  1  0.719  0.906  0.695  1.0
  S  S42  1  0.484  0.725  0.950  1.0
  S  S43  1  0.976  0.281  0.187  1.0
  S  S44  1  0.094  0.789  0.813  1.0
  S  S45  1  0.775  0.534  0.050  1.0
  S  S46  1  0.784  0.525  0.550  1.0
  S  S47  1  0.275  0.225  0.759  1.0
[/CIF]
.
The material structure described by YbPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to four equivalent S(1) and four equivalent S(2) atoms to form distorted YbS8 hexagonal bipyramids that share edges with four equivalent P(1)S4 tetrahedra. In the second Yb site, Yb(2) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. P(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form PS4 tetrahedra that share edges with two equivalent Yb(1)S8 hexagonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a T-shaped geometry to one Yb(1), one Yb(2), and one P(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Yb(1), one Yb(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_YbPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.088
_cell_length_b   12.088
_cell_length_c   12.088
_cell_angle_alpha   124.807
_cell_angle_beta   124.807
_cell_angle_gamma   81.858
_symmetry_Int_Tables_number   1
_cell_volume   1145.361
_cell_formula_units_Z   8
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
  Yb  Yb0  1  0.000  0.500  0.500  1.0
  Yb  Yb1  1  0.250  0.250  0.000  1.0
  Yb  Yb2  1  0.500  0.000  0.500  1.0
  Yb  Yb3  1  0.000  0.000  0.000  1.0
  Yb  Yb4  1  0.500  0.500  0.000  1.0
  Yb  Yb5  1  0.250  0.750  0.500  1.0
  Yb  Yb6  1  0.750  0.750  0.000  1.0
  Yb  Yb7  1  0.750  0.250  0.500  1.0
  P  P8  1  0.625  0.924  0.799  1.0
  P  P9  1  0.576  0.875  0.201  1.0
  P  P10  1  0.076  0.875  0.701  1.0
  P  P11  1  0.674  0.375  0.799  1.0
  P  P12  1  0.125  0.326  0.701  1.0
  P  P13  1  0.174  0.375  0.299  1.0
  P  P14  1  0.125  0.826  0.201  1.0
  P  P15  1  0.625  0.424  0.299  1.0
  S  S16  1  0.039  0.844  0.313  1.0
  S  S17  1  0.275  0.225  0.241  1.0
  S  S18  1  0.539  0.226  0.195  1.0
  S  S19  1  0.711  0.406  0.187  1.0
  S  S20  1  0.475  0.025  0.259  1.0
  S  S21  1  0.266  0.525  0.550  1.0
  S  S22  1  0.774  0.969  0.313  1.0
  S  S23  1  0.656  0.461  0.687  1.0
  S  S24  1  0.966  0.725  0.950  1.0
  S  S25  1  0.531  0.726  0.687  1.0
  S  S26  1  0.594  0.781  0.305  1.0
  S  S27  1  0.476  0.289  0.695  1.0
  S  S28  1  0.219  0.524  0.813  1.0
  S  S29  1  0.284  0.734  0.259  1.0
  S  S30  1  0.766  0.216  0.741  1.0
  S  S31  1  0.975  0.716  0.450  1.0
  S  S32  1  0.475  0.025  0.741  1.0
  S  S33  1  0.211  0.024  0.305  1.0
  S  S34  1  0.775  0.016  0.050  1.0
  S  S35  1  0.031  0.344  0.805  1.0
  S  S36  1  0.984  0.034  0.759  1.0
  S  S37  1  0.466  0.516  0.241  1.0
  S  S38  1  0.975  0.234  0.450  1.0
  S  S39  1  0.274  0.961  0.805  1.0
  S  S40  1  0.156  0.469  0.195  1.0
  S  S41  1  0.719  0.906  0.695  1.0
  S  S42  1  0.484  0.725  0.950  1.0
  S  S43  1  0.976  0.281  0.187  1.0
  S  S44  1  0.094  0.789  0.813  1.0
  S  S45  1  0.775  0.534  0.050  1.0
  S  S46  1  0.784  0.525  0.550  1.0
  S  S47  1  0.275  0.225  0.759  1.0
[/CIF]
.