The crystal structure described by Na4Sc2Si2SO12 crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(7), one O(9), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(4), one O(7), one O(8), and two equivalent O(2) atoms. 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 Sc sites. In the first Sc site, Sc(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 distorted ScO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. In the second Sc site, Sc(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 ScO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-42°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-40°. S(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-36°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(3), one Sc(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sc(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(2), one Na(3), one Sc(2), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Na(1), one Sc(2), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Sc(2), and one S(1) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(3), one Na(4), one Sc(1), and one Si(2) atom to form a mixture of distorted edge, face, and corner-sharing ONa3ScSi trigonal bipyramids. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Na(4), one Sc(1), and one Si(1) atom to form a mixture of distorted edge, face, and corner-sharing ONa3ScSi trigonal bipyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Sc(1), and one S(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Sc(2), and one S(1) atom. In the eleventh O site, O(11) is bonded to one Na(1), one Na(2), one Na(4), one Sc(2), and one Si(1) atom to form a mixture of distorted edge, face, and corner-sharing ONa3ScSi trigonal bipyramids. In the twelfth O site, O(12) is bonded to one Na(2), one Na(3), one Na(4), one Sc(2), and one Si(2) atom to form a mixture of distorted edge, face, and corner-sharing ONa3ScSi trigonal bipyramids. is represented by the CIF card [CIF]
data_Na4Sc2Si2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.191
_cell_length_b   9.193
_cell_length_c   9.193
_cell_angle_alpha   60.404
_cell_angle_beta   60.143
_cell_angle_gamma   60.143
_symmetry_Int_Tables_number   1
_cell_volume   552.100
_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  0.605  0.257  0.906  1.0
  Na  Na1  1  0.254  0.861  0.607  1.0
  Na  Na2  1  0.883  0.636  0.244  1.0
  Na  Na3  1  0.754  0.107  0.361  1.0
  Na  Na4  1  0.105  0.406  0.757  1.0
  Na  Na5  1  0.383  0.744  0.136  1.0
  Na  Na6  1  0.485  0.525  0.491  1.0
  Na  Na7  1  0.985  0.991  0.025  1.0
  O  O8  1  0.112  0.279  0.521  1.0
  O  O9  1  0.278  0.520  0.126  1.0
  O  O10  1  0.512  0.127  0.289  1.0
  O  O11  1  0.778  0.626  0.020  1.0
  O  O12  1  0.612  0.021  0.779  1.0
  O  O13  1  0.012  0.789  0.627  1.0
  O  O14  1  0.871  0.721  0.482  1.0
  O  O15  1  0.720  0.481  0.871  1.0
  O  O16  1  0.485  0.888  0.718  1.0
  O  O17  1  0.220  0.371  0.981  1.0
  O  O18  1  0.371  0.982  0.221  1.0
  O  O19  1  0.985  0.218  0.388  1.0
  O  O20  1  0.226  0.570  0.443  1.0
  O  O21  1  0.583  0.424  0.234  1.0
  O  O22  1  0.426  0.209  0.598  1.0
  O  O23  1  0.083  0.734  0.924  1.0
  O  O24  1  0.726  0.943  0.070  1.0
  O  O25  1  0.926  0.098  0.709  1.0
  O  O26  1  0.792  0.409  0.561  1.0
  O  O27  1  0.426  0.568  0.767  1.0
  O  O28  1  0.575  0.768  0.418  1.0
  O  O29  1  0.926  0.267  0.068  1.0
  O  O30  1  0.292  0.061  0.909  1.0
  O  O31  1  0.075  0.918  0.268  1.0
  S  S32  1  0.957  0.250  0.544  1.0
  S  S33  1  0.457  0.044  0.750  1.0
  Sc  Sc34  1  0.358  0.363  0.332  1.0
  Sc  Sc35  1  0.858  0.832  0.863  1.0
  Sc  Sc36  1  0.654  0.647  0.647  1.0
  Sc  Sc37  1  0.154  0.147  0.147  1.0
  Si  Si38  1  0.252  0.547  0.948  1.0
  Si  Si39  1  0.547  0.954  0.250  1.0
  Si  Si40  1  0.752  0.448  0.047  1.0
  Si  Si41  1  0.047  0.750  0.454  1.0
[/CIF]
.
The crystal structure described by Na4Sc2Si2SO12 crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(7), one O(9), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(4), one O(7), one O(8), and two equivalent O(2) atoms. 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 Sc sites. In the first Sc site, Sc(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 distorted ScO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. In the second Sc site, Sc(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 ScO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-42°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-40°. S(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-36°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(3), one Sc(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sc(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(2), one Na(3), one Sc(2), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Na(1), one Sc(2), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Sc(2), and one S(1) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(3), one Na(4), one Sc(1), and one Si(2) atom to form a mixture of distorted edge, face, and corner-sharing ONa3ScSi trigonal bipyramids. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Na(4), one Sc(1), and one Si(1) atom to form a mixture of distorted edge, face, and corner-sharing ONa3ScSi trigonal bipyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(4), one Sc(1), and one S(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Sc(2), and one S(1) atom. In the eleventh O site, O(11) is bonded to one Na(1), one Na(2), one Na(4), one Sc(2), and one Si(1) atom to form a mixture of distorted edge, face, and corner-sharing ONa3ScSi trigonal bipyramids. In the twelfth O site, O(12) is bonded to one Na(2), one Na(3), one Na(4), one Sc(2), and one Si(2) atom to form a mixture of distorted edge, face, and corner-sharing ONa3ScSi trigonal bipyramids. is represented by the CIF card [CIF]
data_Na4Sc2Si2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.191
_cell_length_b   9.193
_cell_length_c   9.193
_cell_angle_alpha   60.404
_cell_angle_beta   60.143
_cell_angle_gamma   60.143
_symmetry_Int_Tables_number   1
_cell_volume   552.100
_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  0.605  0.257  0.906  1.0
  Na  Na1  1  0.254  0.861  0.607  1.0
  Na  Na2  1  0.883  0.636  0.244  1.0
  Na  Na3  1  0.754  0.107  0.361  1.0
  Na  Na4  1  0.105  0.406  0.757  1.0
  Na  Na5  1  0.383  0.744  0.136  1.0
  Na  Na6  1  0.485  0.525  0.491  1.0
  Na  Na7  1  0.985  0.991  0.025  1.0
  O  O8  1  0.112  0.279  0.521  1.0
  O  O9  1  0.278  0.520  0.126  1.0
  O  O10  1  0.512  0.127  0.289  1.0
  O  O11  1  0.778  0.626  0.020  1.0
  O  O12  1  0.612  0.021  0.779  1.0
  O  O13  1  0.012  0.789  0.627  1.0
  O  O14  1  0.871  0.721  0.482  1.0
  O  O15  1  0.720  0.481  0.871  1.0
  O  O16  1  0.485  0.888  0.718  1.0
  O  O17  1  0.220  0.371  0.981  1.0
  O  O18  1  0.371  0.982  0.221  1.0
  O  O19  1  0.985  0.218  0.388  1.0
  O  O20  1  0.226  0.570  0.443  1.0
  O  O21  1  0.583  0.424  0.234  1.0
  O  O22  1  0.426  0.209  0.598  1.0
  O  O23  1  0.083  0.734  0.924  1.0
  O  O24  1  0.726  0.943  0.070  1.0
  O  O25  1  0.926  0.098  0.709  1.0
  O  O26  1  0.792  0.409  0.561  1.0
  O  O27  1  0.426  0.568  0.767  1.0
  O  O28  1  0.575  0.768  0.418  1.0
  O  O29  1  0.926  0.267  0.068  1.0
  O  O30  1  0.292  0.061  0.909  1.0
  O  O31  1  0.075  0.918  0.268  1.0
  S  S32  1  0.957  0.250  0.544  1.0
  S  S33  1  0.457  0.044  0.750  1.0
  Sc  Sc34  1  0.358  0.363  0.332  1.0
  Sc  Sc35  1  0.858  0.832  0.863  1.0
  Sc  Sc36  1  0.654  0.647  0.647  1.0
  Sc  Sc37  1  0.154  0.147  0.147  1.0
  Si  Si38  1  0.252  0.547  0.948  1.0
  Si  Si39  1  0.547  0.954  0.250  1.0
  Si  Si40  1  0.752  0.448  0.047  1.0
  Si  Si41  1  0.047  0.750  0.454  1.0
[/CIF]
.