The structure described by NaYbP2S6 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(4), and two equivalent S(6) atoms. Yb(1) is bonded to one S(1), one S(2), one S(3), one S(5), one S(6), and two equivalent S(4) atoms to form distorted edge-sharing YbS7 pentagonal bipyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(5) atom. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one S(3), one S(4), and one S(6) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Na(1), one Yb(1), and one P(1) atom. In the second S site, S(2) is bonded in a distorted L-shaped geometry to one Yb(1) and one P(1) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Na(1), one Yb(1), and one P(2) atom. In the fourth S site, S(4) is bonded to one Na(1), two equivalent Yb(1), and one P(2) atom to form distorted edge-sharing SNaYb2P tetrahedra. In the fifth S site, S(5) is bonded in a distorted L-shaped geometry to one Yb(1) and one P(1) atom. In the sixth S site, S(6) is bonded in a distorted see-saw-like geometry to two equivalent Na(1), one Yb(1), and one P(2) atom. is represented by the CIF card [CIF]
data_NaYb(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.221
_cell_length_b   7.258
_cell_length_c   9.611
_cell_angle_alpha   87.298
_cell_angle_beta   76.161
_cell_angle_gamma   88.559
_symmetry_Int_Tables_number   1
_cell_volume   488.521
_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  0.521  0.376  0.325  1.0
  Na  Na1  1  0.479  0.624  0.675  1.0
  Yb  Yb2  1  0.953  0.116  0.721  1.0
  Yb  Yb3  1  0.047  0.884  0.279  1.0
  P  P4  1  0.728  0.026  0.065  1.0
  P  P5  1  0.272  0.974  0.935  1.0
  P  P6  1  0.055  0.605  0.561  1.0
  P  P7  1  0.945  0.395  0.439  1.0
  S  S8  1  0.665  0.006  0.274  1.0
  S  S9  1  0.665  0.250  0.967  1.0
  S  S10  1  0.909  0.518  0.257  1.0
  S  S11  1  0.335  0.994  0.726  1.0
  S  S12  1  0.851  0.807  0.577  1.0
  S  S13  1  0.091  0.482  0.743  1.0
  S  S14  1  0.149  0.193  0.423  1.0
  S  S15  1  0.853  0.823  0.953  1.0
  S  S16  1  0.300  0.699  0.427  1.0
  S  S17  1  0.700  0.301  0.573  1.0
  S  S18  1  0.147  0.177  0.047  1.0
  S  S19  1  0.335  0.750  0.033  1.0
[/CIF]
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The structure described by NaYbP2S6 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(4), and two equivalent S(6) atoms. Yb(1) is bonded to one S(1), one S(2), one S(3), one S(5), one S(6), and two equivalent S(4) atoms to form distorted edge-sharing YbS7 pentagonal bipyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(5) atom. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one S(3), one S(4), and one S(6) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Na(1), one Yb(1), and one P(1) atom. In the second S site, S(2) is bonded in a distorted L-shaped geometry to one Yb(1) and one P(1) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Na(1), one Yb(1), and one P(2) atom. In the fourth S site, S(4) is bonded to one Na(1), two equivalent Yb(1), and one P(2) atom to form distorted edge-sharing SNaYb2P tetrahedra. In the fifth S site, S(5) is bonded in a distorted L-shaped geometry to one Yb(1) and one P(1) atom. In the sixth S site, S(6) is bonded in a distorted see-saw-like geometry to two equivalent Na(1), one Yb(1), and one P(2) atom. is represented by the CIF card [CIF]
data_NaYb(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.221
_cell_length_b   7.258
_cell_length_c   9.611
_cell_angle_alpha   87.298
_cell_angle_beta   76.161
_cell_angle_gamma   88.559
_symmetry_Int_Tables_number   1
_cell_volume   488.521
_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  0.521  0.376  0.325  1.0
  Na  Na1  1  0.479  0.624  0.675  1.0
  Yb  Yb2  1  0.953  0.116  0.721  1.0
  Yb  Yb3  1  0.047  0.884  0.279  1.0
  P  P4  1  0.728  0.026  0.065  1.0
  P  P5  1  0.272  0.974  0.935  1.0
  P  P6  1  0.055  0.605  0.561  1.0
  P  P7  1  0.945  0.395  0.439  1.0
  S  S8  1  0.665  0.006  0.274  1.0
  S  S9  1  0.665  0.250  0.967  1.0
  S  S10  1  0.909  0.518  0.257  1.0
  S  S11  1  0.335  0.994  0.726  1.0
  S  S12  1  0.851  0.807  0.577  1.0
  S  S13  1  0.091  0.482  0.743  1.0
  S  S14  1  0.149  0.193  0.423  1.0
  S  S15  1  0.853  0.823  0.953  1.0
  S  S16  1  0.300  0.699  0.427  1.0
  S  S17  1  0.700  0.301  0.573  1.0
  S  S18  1  0.147  0.177  0.047  1.0
  S  S19  1  0.335  0.750  0.033  1.0
[/CIF]
.