The compound described by NaAl(PS3)2 crystallizes in the orthorhombic Fdd2 space group. Na(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NaS6 octahedra that share corners with two equivalent Al(1)S6 octahedra, corners with six equivalent P(1)PS3 tetrahedra, and edges with two equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles are 11°. Al(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form AlS6 octahedra that share corners with two equivalent Na(1)S6 octahedra, corners with two equivalent P(1)PS3 tetrahedra, edges with two equivalent Na(1)S6 octahedra, and edges with two equivalent P(1)PS3 tetrahedra. The corner-sharing octahedral tilt angles are 11°. P(1) is bonded to one P(1), one S(1), one S(2), and one S(3) atom to form distorted PPS3 tetrahedra that share  a cornercorner with one Al(1)S6 octahedra, corners with three equivalent Na(1)S6 octahedra, and  an edgeedge with one Al(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 75-82°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Na(1), one Al(1), and one P(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Na(1), one Al(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 Al(1), and one P(1) atom. is represented by the CIF card [CIF]
data_NaAl(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.885
_cell_length_b   11.272
_cell_length_c   6.953
_cell_angle_alpha   77.414
_cell_angle_beta   67.769
_cell_angle_gamma   34.817
_symmetry_Int_Tables_number   1
_cell_volume   484.623
_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  0.843  0.843  0.657  1.0
  Na  Na1  1  0.593  0.593  0.407  1.0
  Al  Al2  1  0.177  0.177  0.323  1.0
  Al  Al3  1  0.927  0.927  0.073  1.0
  P  P4  1  0.967  0.068  0.652  1.0
  P  P5  1  0.068  0.967  0.313  1.0
  P  P6  1  0.937  0.598  0.182  1.0
  P  P7  1  0.598  0.937  0.283  1.0
  S  S8  1  0.082  0.621  0.941  1.0
  S  S9  1  0.621  0.082  0.355  1.0
  S  S10  1  0.895  0.309  0.629  1.0
  S  S11  1  0.309  0.895  0.168  1.0
  S  S12  1  0.207  0.811  0.757  1.0
  S  S13  1  0.811  0.207  0.226  1.0
  S  S14  1  0.024  0.493  0.439  1.0
  S  S15  1  0.493  0.024  0.043  1.0
  S  S16  1  0.166  0.716  0.273  1.0
  S  S17  1  0.716  0.166  0.845  1.0
  S  S18  1  0.405  0.977  0.534  1.0
  S  S19  1  0.977  0.405  0.084  1.0
[/CIF]
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The compound described by NaAl(PS3)2 crystallizes in the orthorhombic Fdd2 space group. Na(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NaS6 octahedra that share corners with two equivalent Al(1)S6 octahedra, corners with six equivalent P(1)PS3 tetrahedra, and edges with two equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles are 11°. Al(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form AlS6 octahedra that share corners with two equivalent Na(1)S6 octahedra, corners with two equivalent P(1)PS3 tetrahedra, edges with two equivalent Na(1)S6 octahedra, and edges with two equivalent P(1)PS3 tetrahedra. The corner-sharing octahedral tilt angles are 11°. P(1) is bonded to one P(1), one S(1), one S(2), and one S(3) atom to form distorted PPS3 tetrahedra that share  a cornercorner with one Al(1)S6 octahedra, corners with three equivalent Na(1)S6 octahedra, and  an edgeedge with one Al(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 75-82°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Na(1), one Al(1), and one P(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Na(1), one Al(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 Al(1), and one P(1) atom. is represented by the CIF card [CIF]
data_NaAl(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.885
_cell_length_b   11.272
_cell_length_c   6.953
_cell_angle_alpha   77.414
_cell_angle_beta   67.769
_cell_angle_gamma   34.817
_symmetry_Int_Tables_number   1
_cell_volume   484.623
_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  0.843  0.843  0.657  1.0
  Na  Na1  1  0.593  0.593  0.407  1.0
  Al  Al2  1  0.177  0.177  0.323  1.0
  Al  Al3  1  0.927  0.927  0.073  1.0
  P  P4  1  0.967  0.068  0.652  1.0
  P  P5  1  0.068  0.967  0.313  1.0
  P  P6  1  0.937  0.598  0.182  1.0
  P  P7  1  0.598  0.937  0.283  1.0
  S  S8  1  0.082  0.621  0.941  1.0
  S  S9  1  0.621  0.082  0.355  1.0
  S  S10  1  0.895  0.309  0.629  1.0
  S  S11  1  0.309  0.895  0.168  1.0
  S  S12  1  0.207  0.811  0.757  1.0
  S  S13  1  0.811  0.207  0.226  1.0
  S  S14  1  0.024  0.493  0.439  1.0
  S  S15  1  0.493  0.024  0.043  1.0
  S  S16  1  0.166  0.716  0.273  1.0
  S  S17  1  0.716  0.166  0.845  1.0
  S  S18  1  0.405  0.977  0.534  1.0
  S  S19  1  0.977  0.405  0.084  1.0
[/CIF]
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