The material structure described by Na2Hf2Si2SO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) 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 second Na site, Na(2) is bonded in a distorted hexagonal planar 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 Hf sites. In the first Hf site, Hf(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 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. In the second Hf site, Hf(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 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(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-37°. 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 Hf(1)O6 octahedra and corners with two equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-36°. 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 Hf(1)O6 octahedra and corners with two equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-33°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Hf(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(1), one Hf(1), and one Si(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Hf(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Hf(2), and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Hf(2) and one Si(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Na(1), one Hf(2), and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(2), one Hf(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Hf(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Hf(1), and one S(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Hf(2), and one S(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Hf(2), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Hf(2), and one Si(2) atom. is represented by the CIF card [CIF]
data_Na2Hf2Si2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.044
_cell_length_b   9.044
_cell_length_c   9.305
_cell_angle_alpha   90.380
_cell_angle_beta   118.900
_cell_angle_gamma   119.731
_symmetry_Int_Tables_number   1
_cell_volume   547.361
_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  0.299  0.663  0.941  1.0
  Hf  Hf1  1  0.278  0.142  0.441  1.0
  Hf  Hf2  1  0.706  0.353  0.058  1.0
  Hf  Hf3  1  0.705  0.852  0.558  1.0
  Na  Na4  1  0.868  0.753  0.241  1.0
  Na  Na5  1  0.488  0.873  0.741  1.0
  Na  Na6  1  0.009  0.488  0.498  1.0
  Na  Na7  1  0.009  0.989  0.998  1.0
  O  O8  1  0.368  0.485  0.093  1.0
  O  O9  1  0.593  0.865  0.078  1.0
  O  O10  1  0.216  0.713  0.085  1.0
  O  O11  1  0.212  0.984  0.578  1.0
  O  O12  1  0.608  0.225  0.593  1.0
  O  O13  1  0.373  0.370  0.585  1.0
  O  O14  1  0.646  0.516  0.929  1.0
  O  O15  1  0.417  0.135  0.917  1.0
  O  O16  1  0.786  0.275  0.904  1.0
  O  O17  1  0.781  0.999  0.417  1.0
  O  O18  1  0.413  0.783  0.429  1.0
  O  O19  1  0.630  0.619  0.404  1.0
  O  O20  1  0.340  0.567  0.769  1.0
  O  O21  1  0.206  0.780  0.768  1.0
  O  O22  1  0.977  0.407  0.771  1.0
  O  O23  1  0.988  0.062  0.268  1.0
  O  O24  1  0.203  0.929  0.269  1.0
  O  O25  1  0.364  0.294  0.271  1.0
  O  O26  1  0.645  0.442  0.233  1.0
  O  O27  1  0.798  0.227  0.230  1.0
  O  O28  1  0.001  0.583  0.234  1.0
  O  O29  1  0.003  0.932  0.730  1.0
  O  O30  1  0.791  0.087  0.733  1.0
  O  O31  1  0.651  0.732  0.734  1.0
  S  S32  1  0.496  0.458  0.248  1.0
  S  S33  1  0.790  0.252  0.748  1.0
  Si  Si34  1  0.789  0.046  0.251  1.0
  Si  Si35  1  0.211  0.752  0.254  1.0
  Si  Si36  1  0.205  0.962  0.751  1.0
  Si  Si37  1  0.502  0.543  0.754  1.0
[/CIF]
.
The material structure described by Na2Hf2Si2SO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) 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 second Na site, Na(2) is bonded in a distorted hexagonal planar 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 Hf sites. In the first Hf site, Hf(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 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. In the second Hf site, Hf(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 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(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-37°. 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 Hf(1)O6 octahedra and corners with two equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-36°. 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 Hf(1)O6 octahedra and corners with two equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-33°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Hf(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(1), one Hf(1), and one Si(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Hf(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Hf(2), and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Hf(2) and one Si(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Na(1), one Hf(2), and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(2), one Hf(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Hf(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Hf(1), and one S(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Hf(2), and one S(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Hf(2), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Hf(2), and one Si(2) atom. is represented by the CIF card [CIF]
data_Na2Hf2Si2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.044
_cell_length_b   9.044
_cell_length_c   9.305
_cell_angle_alpha   90.380
_cell_angle_beta   118.900
_cell_angle_gamma   119.731
_symmetry_Int_Tables_number   1
_cell_volume   547.361
_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  0.299  0.663  0.941  1.0
  Hf  Hf1  1  0.278  0.142  0.441  1.0
  Hf  Hf2  1  0.706  0.353  0.058  1.0
  Hf  Hf3  1  0.705  0.852  0.558  1.0
  Na  Na4  1  0.868  0.753  0.241  1.0
  Na  Na5  1  0.488  0.873  0.741  1.0
  Na  Na6  1  0.009  0.488  0.498  1.0
  Na  Na7  1  0.009  0.989  0.998  1.0
  O  O8  1  0.368  0.485  0.093  1.0
  O  O9  1  0.593  0.865  0.078  1.0
  O  O10  1  0.216  0.713  0.085  1.0
  O  O11  1  0.212  0.984  0.578  1.0
  O  O12  1  0.608  0.225  0.593  1.0
  O  O13  1  0.373  0.370  0.585  1.0
  O  O14  1  0.646  0.516  0.929  1.0
  O  O15  1  0.417  0.135  0.917  1.0
  O  O16  1  0.786  0.275  0.904  1.0
  O  O17  1  0.781  0.999  0.417  1.0
  O  O18  1  0.413  0.783  0.429  1.0
  O  O19  1  0.630  0.619  0.404  1.0
  O  O20  1  0.340  0.567  0.769  1.0
  O  O21  1  0.206  0.780  0.768  1.0
  O  O22  1  0.977  0.407  0.771  1.0
  O  O23  1  0.988  0.062  0.268  1.0
  O  O24  1  0.203  0.929  0.269  1.0
  O  O25  1  0.364  0.294  0.271  1.0
  O  O26  1  0.645  0.442  0.233  1.0
  O  O27  1  0.798  0.227  0.230  1.0
  O  O28  1  0.001  0.583  0.234  1.0
  O  O29  1  0.003  0.932  0.730  1.0
  O  O30  1  0.791  0.087  0.733  1.0
  O  O31  1  0.651  0.732  0.734  1.0
  S  S32  1  0.496  0.458  0.248  1.0
  S  S33  1  0.790  0.252  0.748  1.0
  Si  Si34  1  0.789  0.046  0.251  1.0
  Si  Si35  1  0.211  0.752  0.254  1.0
  Si  Si36  1  0.205  0.962  0.751  1.0
  Si  Si37  1  0.502  0.543  0.754  1.0
[/CIF]
.