The material described by Na2LaPS2O7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form distorted NaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(7), and three equivalent O(6) atoms. In the third Na site, Na(3) is bonded in an octahedral geometry to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. La(1) is bonded in a 3-coordinate geometry to two equivalent S(1), one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-41°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent La(1) and one S(2) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one S(1), one O(4), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a 1-coordinate geometry to one Na(3), three equivalent Na(2), and one S(2) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), and one S(2) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one La(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one La(1), and one P(1) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Na(2) and one P(1) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), and one S(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one La(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Na2LaPS2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.427
_cell_length_b   9.825
_cell_length_c   14.923
_cell_angle_alpha   87.949
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   795.228
_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  0.000  0.500  0.000  1.0
  Na  Na1  1  0.001  0.820  0.598  1.0
  Na  Na2  1  0.500  0.000  0.500  1.0
  Na  Na3  1  0.999  0.180  0.402  1.0
  Na  Na4  1  0.501  0.680  0.402  1.0
  Na  Na5  1  0.500  0.000  0.000  1.0
  Na  Na6  1  0.499  0.320  0.598  1.0
  Na  Na7  1  0.000  0.500  0.500  1.0
  La  La8  1  0.468  0.971  0.779  1.0
  La  La9  1  0.968  0.529  0.221  1.0
  La  La10  1  0.032  0.471  0.779  1.0
  La  La11  1  0.532  0.029  0.221  1.0
  P  P12  1  0.524  0.315  0.850  1.0
  P  P13  1  0.476  0.685  0.150  1.0
  P  P14  1  0.976  0.815  0.850  1.0
  P  P15  1  0.024  0.185  0.150  1.0
  S  S16  1  0.985  0.840  0.239  1.0
  S  S17  1  0.486  0.351  0.371  1.0
  S  S18  1  0.485  0.660  0.761  1.0
  S  S19  1  0.514  0.649  0.629  1.0
  S  S20  1  0.515  0.340  0.239  1.0
  S  S21  1  0.014  0.851  0.371  1.0
  S  S22  1  0.986  0.149  0.629  1.0
  S  S23  1  0.015  0.160  0.761  1.0
  O  O24  1  0.231  0.625  0.114  1.0
  O  O25  1  0.988  0.659  0.870  1.0
  O  O26  1  0.488  0.841  0.130  1.0
  O  O27  1  0.018  0.154  0.254  1.0
  O  O28  1  0.732  0.101  0.606  1.0
  O  O29  1  0.769  0.375  0.886  1.0
  O  O30  1  0.982  0.846  0.746  1.0
  O  O31  1  0.297  0.388  0.890  1.0
  O  O32  1  0.474  0.787  0.585  1.0
  O  O33  1  0.232  0.399  0.394  1.0
  O  O34  1  0.012  0.341  0.130  1.0
  O  O35  1  0.731  0.875  0.886  1.0
  O  O36  1  0.512  0.159  0.870  1.0
  O  O37  1  0.172  0.052  0.594  1.0
  O  O38  1  0.203  0.888  0.890  1.0
  O  O39  1  0.974  0.713  0.415  1.0
  O  O40  1  0.269  0.125  0.114  1.0
  O  O41  1  0.828  0.948  0.406  1.0
  O  O42  1  0.703  0.612  0.110  1.0
  O  O43  1  0.482  0.654  0.254  1.0
  O  O44  1  0.518  0.346  0.746  1.0
  O  O45  1  0.797  0.112  0.110  1.0
  O  O46  1  0.268  0.899  0.394  1.0
  O  O47  1  0.328  0.552  0.594  1.0
  O  O48  1  0.026  0.287  0.585  1.0
  O  O49  1  0.672  0.448  0.406  1.0
  O  O50  1  0.768  0.601  0.606  1.0
  O  O51  1  0.526  0.213  0.415  1.0
[/CIF]
.
The material described by Na2LaPS2O7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form distorted NaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(7), and three equivalent O(6) atoms. In the third Na site, Na(3) is bonded in an octahedral geometry to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. La(1) is bonded in a 3-coordinate geometry to two equivalent S(1), one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-41°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent La(1) and one S(2) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one S(1), one O(4), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a 1-coordinate geometry to one Na(3), three equivalent Na(2), and one S(2) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), and one S(2) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one La(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one La(1), and one P(1) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Na(2) and one P(1) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), and one S(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one La(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Na2LaPS2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.427
_cell_length_b   9.825
_cell_length_c   14.923
_cell_angle_alpha   87.949
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   795.228
_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  0.000  0.500  0.000  1.0
  Na  Na1  1  0.001  0.820  0.598  1.0
  Na  Na2  1  0.500  0.000  0.500  1.0
  Na  Na3  1  0.999  0.180  0.402  1.0
  Na  Na4  1  0.501  0.680  0.402  1.0
  Na  Na5  1  0.500  0.000  0.000  1.0
  Na  Na6  1  0.499  0.320  0.598  1.0
  Na  Na7  1  0.000  0.500  0.500  1.0
  La  La8  1  0.468  0.971  0.779  1.0
  La  La9  1  0.968  0.529  0.221  1.0
  La  La10  1  0.032  0.471  0.779  1.0
  La  La11  1  0.532  0.029  0.221  1.0
  P  P12  1  0.524  0.315  0.850  1.0
  P  P13  1  0.476  0.685  0.150  1.0
  P  P14  1  0.976  0.815  0.850  1.0
  P  P15  1  0.024  0.185  0.150  1.0
  S  S16  1  0.985  0.840  0.239  1.0
  S  S17  1  0.486  0.351  0.371  1.0
  S  S18  1  0.485  0.660  0.761  1.0
  S  S19  1  0.514  0.649  0.629  1.0
  S  S20  1  0.515  0.340  0.239  1.0
  S  S21  1  0.014  0.851  0.371  1.0
  S  S22  1  0.986  0.149  0.629  1.0
  S  S23  1  0.015  0.160  0.761  1.0
  O  O24  1  0.231  0.625  0.114  1.0
  O  O25  1  0.988  0.659  0.870  1.0
  O  O26  1  0.488  0.841  0.130  1.0
  O  O27  1  0.018  0.154  0.254  1.0
  O  O28  1  0.732  0.101  0.606  1.0
  O  O29  1  0.769  0.375  0.886  1.0
  O  O30  1  0.982  0.846  0.746  1.0
  O  O31  1  0.297  0.388  0.890  1.0
  O  O32  1  0.474  0.787  0.585  1.0
  O  O33  1  0.232  0.399  0.394  1.0
  O  O34  1  0.012  0.341  0.130  1.0
  O  O35  1  0.731  0.875  0.886  1.0
  O  O36  1  0.512  0.159  0.870  1.0
  O  O37  1  0.172  0.052  0.594  1.0
  O  O38  1  0.203  0.888  0.890  1.0
  O  O39  1  0.974  0.713  0.415  1.0
  O  O40  1  0.269  0.125  0.114  1.0
  O  O41  1  0.828  0.948  0.406  1.0
  O  O42  1  0.703  0.612  0.110  1.0
  O  O43  1  0.482  0.654  0.254  1.0
  O  O44  1  0.518  0.346  0.746  1.0
  O  O45  1  0.797  0.112  0.110  1.0
  O  O46  1  0.268  0.899  0.394  1.0
  O  O47  1  0.328  0.552  0.594  1.0
  O  O48  1  0.026  0.287  0.585  1.0
  O  O49  1  0.672  0.448  0.406  1.0
  O  O50  1  0.768  0.601  0.606  1.0
  O  O51  1  0.526  0.213  0.415  1.0
[/CIF]
.