The material described by Na3ScHfSi2SO12 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(7), one O(9), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. In the third Na site, Na(3) 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. 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 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. Hf(1) 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 HfO6 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(1), one O(10), one O(6), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-40°. In the second Si site, Si(2) 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 Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-39°. S(1) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-35°. 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 Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Na(2), one Sc(1), and one Si(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sc(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(2), one Hf(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Hf(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Na(2), one Hf(1), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Sc(1), and one S(1) atom. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Sc(1), and one Si(2) atom to form distorted edge-sharing ONa2ScSi trigonal pyramids. In the ninth O site, O(9) is bonded to one Na(1), one Na(3), one Sc(1), and one Si(1) atom to form distorted edge-sharing ONa2ScSi trigonal pyramids. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Hf(1), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Hf(1), and one Si(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Hf(1), and one S(1) atom. is represented by the CIF card [CIF]
data_Na3HfScSi2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.132
_cell_length_b   9.143
_cell_length_c   9.215
_cell_angle_alpha   60.579
_cell_angle_beta   60.297
_cell_angle_gamma   60.042
_symmetry_Int_Tables_number   1
_cell_volume   547.772
_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
  Hf  Hf0  1  0.643  0.635  0.058  1.0
  Hf  Hf1  1  0.164  0.135  0.558  1.0
  Na  Na2  1  0.244  0.612  0.273  1.0
  Na  Na3  1  0.599  0.894  0.267  1.0
  Na  Na4  1  0.372  0.112  0.773  1.0
  Na  Na5  1  0.740  0.394  0.767  1.0
  Na  Na6  1  0.464  0.521  0.516  1.0
  Na  Na7  1  0.999  0.021  0.016  1.0
  O  O8  1  0.295  0.122  0.059  1.0
  O  O9  1  0.513  0.283  0.071  1.0
  O  O10  1  0.113  0.504  0.099  1.0
  O  O11  1  0.633  0.783  0.571  1.0
  O  O12  1  0.024  0.622  0.559  1.0
  O  O13  1  0.784  0.004  0.599  1.0
  O  O14  1  0.721  0.888  0.917  1.0
  O  O15  1  0.490  0.723  0.920  1.0
  O  O16  1  0.868  0.506  0.907  1.0
  O  O17  1  0.368  0.223  0.420  1.0
  O  O18  1  0.974  0.388  0.417  1.0
  O  O19  1  0.219  0.006  0.407  1.0
  O  O20  1  0.595  0.207  0.761  1.0
  O  O21  1  0.440  0.570  0.764  1.0
  O  O22  1  0.236  0.414  0.758  1.0
  O  O23  1  0.726  0.070  0.264  1.0
  O  O24  1  0.937  0.707  0.261  1.0
  O  O25  1  0.092  0.914  0.258  1.0
  O  O26  1  0.438  0.776  0.234  1.0
  O  O27  1  0.562  0.426  0.234  1.0
  O  O28  1  0.787  0.573  0.233  1.0
  O  O29  1  0.277  0.926  0.734  1.0
  O  O30  1  0.053  0.276  0.734  1.0
  O  O31  1  0.907  0.073  0.733  1.0
  S  S32  1  0.955  0.539  0.252  1.0
  S  S33  1  0.753  0.039  0.752  1.0
  Sc  Sc34  1  0.346  0.353  0.943  1.0
  Sc  Sc35  1  0.858  0.853  0.443  1.0
  Si  Si36  1  0.253  0.959  0.239  1.0
  Si  Si37  1  0.550  0.246  0.244  1.0
  Si  Si38  1  0.460  0.746  0.744  1.0
  Si  Si39  1  0.049  0.459  0.739  1.0
[/CIF]
.
The material described by Na3ScHfSi2SO12 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(7), one O(9), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. In the third Na site, Na(3) 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. 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 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. Hf(1) 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 HfO6 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(1), one O(10), one O(6), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-40°. In the second Si site, Si(2) 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 Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-39°. S(1) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-35°. 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 Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Na(2), one Sc(1), and one Si(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sc(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(2), one Hf(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Hf(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Na(2), one Hf(1), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Sc(1), and one S(1) atom. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Sc(1), and one Si(2) atom to form distorted edge-sharing ONa2ScSi trigonal pyramids. In the ninth O site, O(9) is bonded to one Na(1), one Na(3), one Sc(1), and one Si(1) atom to form distorted edge-sharing ONa2ScSi trigonal pyramids. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Hf(1), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Hf(1), and one Si(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Hf(1), and one S(1) atom. is represented by the CIF card [CIF]
data_Na3HfScSi2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.132
_cell_length_b   9.143
_cell_length_c   9.215
_cell_angle_alpha   60.579
_cell_angle_beta   60.297
_cell_angle_gamma   60.042
_symmetry_Int_Tables_number   1
_cell_volume   547.772
_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
  Hf  Hf0  1  0.643  0.635  0.058  1.0
  Hf  Hf1  1  0.164  0.135  0.558  1.0
  Na  Na2  1  0.244  0.612  0.273  1.0
  Na  Na3  1  0.599  0.894  0.267  1.0
  Na  Na4  1  0.372  0.112  0.773  1.0
  Na  Na5  1  0.740  0.394  0.767  1.0
  Na  Na6  1  0.464  0.521  0.516  1.0
  Na  Na7  1  0.999  0.021  0.016  1.0
  O  O8  1  0.295  0.122  0.059  1.0
  O  O9  1  0.513  0.283  0.071  1.0
  O  O10  1  0.113  0.504  0.099  1.0
  O  O11  1  0.633  0.783  0.571  1.0
  O  O12  1  0.024  0.622  0.559  1.0
  O  O13  1  0.784  0.004  0.599  1.0
  O  O14  1  0.721  0.888  0.917  1.0
  O  O15  1  0.490  0.723  0.920  1.0
  O  O16  1  0.868  0.506  0.907  1.0
  O  O17  1  0.368  0.223  0.420  1.0
  O  O18  1  0.974  0.388  0.417  1.0
  O  O19  1  0.219  0.006  0.407  1.0
  O  O20  1  0.595  0.207  0.761  1.0
  O  O21  1  0.440  0.570  0.764  1.0
  O  O22  1  0.236  0.414  0.758  1.0
  O  O23  1  0.726  0.070  0.264  1.0
  O  O24  1  0.937  0.707  0.261  1.0
  O  O25  1  0.092  0.914  0.258  1.0
  O  O26  1  0.438  0.776  0.234  1.0
  O  O27  1  0.562  0.426  0.234  1.0
  O  O28  1  0.787  0.573  0.233  1.0
  O  O29  1  0.277  0.926  0.734  1.0
  O  O30  1  0.053  0.276  0.734  1.0
  O  O31  1  0.907  0.073  0.733  1.0
  S  S32  1  0.955  0.539  0.252  1.0
  S  S33  1  0.753  0.039  0.752  1.0
  Sc  Sc34  1  0.346  0.353  0.943  1.0
  Sc  Sc35  1  0.858  0.853  0.443  1.0
  Si  Si36  1  0.253  0.959  0.239  1.0
  Si  Si37  1  0.550  0.246  0.244  1.0
  Si  Si38  1  0.460  0.746  0.744  1.0
  Si  Si39  1  0.049  0.459  0.739  1.0
[/CIF]
.