The material described by Na3YHfSi2SO12 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 7-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(6), one O(7), and one O(8) atom. 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. Y(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 YO6 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 distorted 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 Y(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-41°. 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 Y(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-40°. 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 Y(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-33°. 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 Y(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Y(1), and one Si(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Y(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 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 distorted linear 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 Y(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal pyramidal geometry to one Na(2), one Na(3), one Y(1), and one Si(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Y(1), and one Si(1) atom. 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 file [CIF]
data_Na3YHfSi2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.314
_cell_length_b   9.314
_cell_length_c   9.371
_cell_angle_alpha   90.637
_cell_angle_beta   119.139
_cell_angle_gamma   119.929
_symmetry_Int_Tables_number   1
_cell_volume   579.650
_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  0.698  0.330  0.057  1.0
  Hf  Hf1  1  0.726  0.859  0.557  1.0
  Na  Na2  1  0.516  0.128  0.271  1.0
  Na  Na3  1  0.865  0.760  0.264  1.0
  Na  Na4  1  0.144  0.255  0.771  1.0
  Na  Na5  1  0.504  0.899  0.764  1.0
  Na  Na6  1  0.978  0.499  0.510  1.0
  Na  Na7  1  0.011  0.032  0.010  1.0
  O  O8  1  0.360  0.469  0.062  1.0
  O  O9  1  0.591  0.879  0.072  1.0
  O  O10  1  0.204  0.719  0.104  1.0
  O  O11  1  0.193  0.980  0.572  1.0
  O  O12  1  0.593  0.202  0.562  1.0
  O  O13  1  0.385  0.399  0.604  1.0
  O  O14  1  0.639  0.528  0.915  1.0
  O  O15  1  0.409  0.133  0.917  1.0
  O  O16  1  0.772  0.276  0.905  1.0
  O  O17  1  0.784  0.008  0.417  1.0
  O  O18  1  0.387  0.776  0.415  1.0
  O  O19  1  0.629  0.634  0.405  1.0
  O  O20  1  0.372  0.577  0.769  1.0
  O  O21  1  0.198  0.778  0.760  1.0
  O  O22  1  0.989  0.393  0.755  1.0
  O  O23  1  0.982  0.062  0.260  1.0
  O  O24  1  0.192  0.897  0.269  1.0
  O  O25  1  0.361  0.266  0.255  1.0
  O  O26  1  0.677  0.450  0.232  1.0
  O  O27  1  0.791  0.222  0.233  1.0
  O  O28  1  0.021  0.589  0.237  1.0
  O  O29  1  0.011  0.942  0.733  1.0
  O  O30  1  0.782  0.055  0.732  1.0
  O  O31  1  0.647  0.716  0.737  1.0
  S  S32  1  0.203  0.744  0.258  1.0
  S  S33  1  0.514  0.554  0.758  1.0
  Si  Si34  1  0.500  0.452  0.239  1.0
  Si  Si35  1  0.792  0.043  0.244  1.0
  Si  Si36  1  0.200  0.951  0.744  1.0
  Si  Si37  1  0.787  0.239  0.739  1.0
  Y  Y38  1  0.287  0.643  0.947  1.0
  Y  Y39  1  0.305  0.161  0.447  1.0
[/CIF]
.
The material described by Na3YHfSi2SO12 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 7-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(6), one O(7), and one O(8) atom. 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. Y(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 YO6 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 distorted 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 Y(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-41°. 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 Y(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-40°. 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 Y(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-33°. 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 Y(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Y(1), and one Si(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Y(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 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 distorted linear 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 Y(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal pyramidal geometry to one Na(2), one Na(3), one Y(1), and one Si(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Y(1), and one Si(1) atom. 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 file [CIF]
data_Na3YHfSi2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.314
_cell_length_b   9.314
_cell_length_c   9.371
_cell_angle_alpha   90.637
_cell_angle_beta   119.139
_cell_angle_gamma   119.929
_symmetry_Int_Tables_number   1
_cell_volume   579.650
_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  0.698  0.330  0.057  1.0
  Hf  Hf1  1  0.726  0.859  0.557  1.0
  Na  Na2  1  0.516  0.128  0.271  1.0
  Na  Na3  1  0.865  0.760  0.264  1.0
  Na  Na4  1  0.144  0.255  0.771  1.0
  Na  Na5  1  0.504  0.899  0.764  1.0
  Na  Na6  1  0.978  0.499  0.510  1.0
  Na  Na7  1  0.011  0.032  0.010  1.0
  O  O8  1  0.360  0.469  0.062  1.0
  O  O9  1  0.591  0.879  0.072  1.0
  O  O10  1  0.204  0.719  0.104  1.0
  O  O11  1  0.193  0.980  0.572  1.0
  O  O12  1  0.593  0.202  0.562  1.0
  O  O13  1  0.385  0.399  0.604  1.0
  O  O14  1  0.639  0.528  0.915  1.0
  O  O15  1  0.409  0.133  0.917  1.0
  O  O16  1  0.772  0.276  0.905  1.0
  O  O17  1  0.784  0.008  0.417  1.0
  O  O18  1  0.387  0.776  0.415  1.0
  O  O19  1  0.629  0.634  0.405  1.0
  O  O20  1  0.372  0.577  0.769  1.0
  O  O21  1  0.198  0.778  0.760  1.0
  O  O22  1  0.989  0.393  0.755  1.0
  O  O23  1  0.982  0.062  0.260  1.0
  O  O24  1  0.192  0.897  0.269  1.0
  O  O25  1  0.361  0.266  0.255  1.0
  O  O26  1  0.677  0.450  0.232  1.0
  O  O27  1  0.791  0.222  0.233  1.0
  O  O28  1  0.021  0.589  0.237  1.0
  O  O29  1  0.011  0.942  0.733  1.0
  O  O30  1  0.782  0.055  0.732  1.0
  O  O31  1  0.647  0.716  0.737  1.0
  S  S32  1  0.203  0.744  0.258  1.0
  S  S33  1  0.514  0.554  0.758  1.0
  Si  Si34  1  0.500  0.452  0.239  1.0
  Si  Si35  1  0.792  0.043  0.244  1.0
  Si  Si36  1  0.200  0.951  0.744  1.0
  Si  Si37  1  0.787  0.239  0.739  1.0
  Y  Y38  1  0.287  0.643  0.947  1.0
  Y  Y39  1  0.305  0.161  0.447  1.0
[/CIF]
.