The compound described by Na4Ca2P2SO12 crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(5), one O(7), and one O(8) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(6), one O(7), and one O(9) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(3), one O(4), one O(8), and one O(9) atom. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form CaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. In the second Ca site, Ca(2) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form CaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-42°. In the second P site, P(2) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-42°. S(1) is bonded to one O(11), one O(2), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-39°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(2), one Ca(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Ca(1), and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(3), one Ca(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(3), one Ca(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Ca(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Na(2), one Ca(2), and one S(1) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(2), one Na(4), one Ca(1), and one P(1) atom to form a mixture of distorted edge, corner, and face-sharing ONa3CaP trigonal bipyramids. In the eighth O site, O(8) is bonded to one Na(1), one Na(3), one Na(4), one Ca(1), and one P(2) atom to form a mixture of distorted edge, corner, and face-sharing ONa3CaP trigonal bipyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Ca(1), and one S(1) atom. In the tenth O site, O(10) is bonded to one Na(1), one Na(3), one Na(4), one Ca(2), and one P(1) atom to form a mixture of distorted edge, corner, and face-sharing ONa3CaP trigonal bipyramids. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Ca(2), and one S(1) atom. In the twelfth O site, O(12) is bonded to one Na(2), one Na(3), one Na(4), one Ca(2), and one P(2) atom to form a mixture of distorted edge, corner, and face-sharing ONa3CaP trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4Ca2P2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.408
_cell_length_b   9.408
_cell_length_c   9.417
_cell_angle_alpha   119.374
_cell_angle_beta   119.374
_cell_angle_gamma   60.727
_symmetry_Int_Tables_number   1
_cell_volume   598.157
_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
  Ca  Ca0  1  0.652  0.653  0.345  1.0
  Ca  Ca1  1  0.153  0.152  0.845  1.0
  Ca  Ca2  1  0.351  0.340  0.651  1.0
  Ca  Ca3  1  0.840  0.851  0.151  1.0
  Na  Na4  1  0.109  0.366  0.248  1.0
  Na  Na5  1  0.407  0.759  0.896  1.0
  Na  Na6  1  0.740  0.130  0.615  1.0
  Na  Na7  1  0.630  0.240  0.115  1.0
  Na  Na8  1  0.260  0.907  0.396  1.0
  Na  Na9  1  0.866  0.609  0.748  1.0
  Na  Na10  1  0.520  0.490  0.509  1.0
  Na  Na11  1  0.990  0.020  0.009  1.0
  O  O12  1  0.467  0.904  0.290  1.0
  O  O13  1  0.907  0.711  0.525  1.0
  O  O14  1  0.712  0.472  0.098  1.0
  O  O15  1  0.972  0.212  0.598  1.0
  O  O16  1  0.211  0.407  0.025  1.0
  O  O17  1  0.404  0.967  0.790  1.0
  O  O18  1  0.527  0.097  0.712  1.0
  O  O19  1  0.096  0.295  0.473  1.0
  O  O20  1  0.285  0.530  0.905  1.0
  O  O21  1  0.030  0.785  0.405  1.0
  O  O22  1  0.795  0.596  0.973  1.0
  O  O23  1  0.597  0.027  0.212  1.0
  O  O24  1  0.577  0.770  0.592  1.0
  O  O25  1  0.769  0.404  0.419  1.0
  O  O26  1  0.401  0.574  0.218  1.0
  O  O27  1  0.074  0.901  0.718  1.0
  O  O28  1  0.904  0.269  0.919  1.0
  O  O29  1  0.270  0.077  0.092  1.0
  O  O30  1  0.418  0.231  0.404  1.0
  O  O31  1  0.220  0.600  0.579  1.0
  O  O32  1  0.591  0.429  0.773  1.0
  O  O33  1  0.929  0.091  0.273  1.0
  O  O34  1  0.100  0.720  0.079  1.0
  O  O35  1  0.731  0.918  0.904  1.0
  P  P36  1  0.439  0.059  0.250  1.0
  P  P37  1  0.751  0.442  0.942  1.0
  P  P38  1  0.942  0.251  0.442  1.0
  P  P39  1  0.559  0.939  0.750  1.0
  S  S40  1  0.057  0.749  0.556  1.0
  S  S41  1  0.249  0.557  0.056  1.0
[/CIF]
.
The compound described by Na4Ca2P2SO12 crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(5), one O(7), and one O(8) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(6), one O(7), and one O(9) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(3), one O(4), one O(8), and one O(9) atom. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form CaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. In the second Ca site, Ca(2) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form CaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-42°. In the second P site, P(2) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-42°. S(1) is bonded to one O(11), one O(2), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-39°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(2), one Ca(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Ca(1), and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(3), one Ca(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(3), one Ca(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Ca(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Na(2), one Ca(2), and one S(1) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(2), one Na(4), one Ca(1), and one P(1) atom to form a mixture of distorted edge, corner, and face-sharing ONa3CaP trigonal bipyramids. In the eighth O site, O(8) is bonded to one Na(1), one Na(3), one Na(4), one Ca(1), and one P(2) atom to form a mixture of distorted edge, corner, and face-sharing ONa3CaP trigonal bipyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Ca(1), and one S(1) atom. In the tenth O site, O(10) is bonded to one Na(1), one Na(3), one Na(4), one Ca(2), and one P(1) atom to form a mixture of distorted edge, corner, and face-sharing ONa3CaP trigonal bipyramids. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Ca(2), and one S(1) atom. In the twelfth O site, O(12) is bonded to one Na(2), one Na(3), one Na(4), one Ca(2), and one P(2) atom to form a mixture of distorted edge, corner, and face-sharing ONa3CaP trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4Ca2P2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.408
_cell_length_b   9.408
_cell_length_c   9.417
_cell_angle_alpha   119.374
_cell_angle_beta   119.374
_cell_angle_gamma   60.727
_symmetry_Int_Tables_number   1
_cell_volume   598.157
_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
  Ca  Ca0  1  0.652  0.653  0.345  1.0
  Ca  Ca1  1  0.153  0.152  0.845  1.0
  Ca  Ca2  1  0.351  0.340  0.651  1.0
  Ca  Ca3  1  0.840  0.851  0.151  1.0
  Na  Na4  1  0.109  0.366  0.248  1.0
  Na  Na5  1  0.407  0.759  0.896  1.0
  Na  Na6  1  0.740  0.130  0.615  1.0
  Na  Na7  1  0.630  0.240  0.115  1.0
  Na  Na8  1  0.260  0.907  0.396  1.0
  Na  Na9  1  0.866  0.609  0.748  1.0
  Na  Na10  1  0.520  0.490  0.509  1.0
  Na  Na11  1  0.990  0.020  0.009  1.0
  O  O12  1  0.467  0.904  0.290  1.0
  O  O13  1  0.907  0.711  0.525  1.0
  O  O14  1  0.712  0.472  0.098  1.0
  O  O15  1  0.972  0.212  0.598  1.0
  O  O16  1  0.211  0.407  0.025  1.0
  O  O17  1  0.404  0.967  0.790  1.0
  O  O18  1  0.527  0.097  0.712  1.0
  O  O19  1  0.096  0.295  0.473  1.0
  O  O20  1  0.285  0.530  0.905  1.0
  O  O21  1  0.030  0.785  0.405  1.0
  O  O22  1  0.795  0.596  0.973  1.0
  O  O23  1  0.597  0.027  0.212  1.0
  O  O24  1  0.577  0.770  0.592  1.0
  O  O25  1  0.769  0.404  0.419  1.0
  O  O26  1  0.401  0.574  0.218  1.0
  O  O27  1  0.074  0.901  0.718  1.0
  O  O28  1  0.904  0.269  0.919  1.0
  O  O29  1  0.270  0.077  0.092  1.0
  O  O30  1  0.418  0.231  0.404  1.0
  O  O31  1  0.220  0.600  0.579  1.0
  O  O32  1  0.591  0.429  0.773  1.0
  O  O33  1  0.929  0.091  0.273  1.0
  O  O34  1  0.100  0.720  0.079  1.0
  O  O35  1  0.731  0.918  0.904  1.0
  P  P36  1  0.439  0.059  0.250  1.0
  P  P37  1  0.751  0.442  0.942  1.0
  P  P38  1  0.942  0.251  0.442  1.0
  P  P39  1  0.559  0.939  0.750  1.0
  S  S40  1  0.057  0.749  0.556  1.0
  S  S41  1  0.249  0.557  0.056  1.0
[/CIF]
.