The compound described by NaTiTaSi2SO12 crystallizes in the monoclinic Cc space group. Na(1) 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. Ti(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 TiO6 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. Ta(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 TaO6 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(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-38°. In the second Si site, Si(2) is bonded to one O(11), one O(2), one O(6), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-34°. S(1) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. There are twelve inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(2) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one Si(1) atom. In the third O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one S(1) atom. In the fourth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one Si(2) atom. In the fifth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Ta(1), and one Si(1) atom. In the sixth O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Ta(1), and one Si(2) atom. In the seventh O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Ta(1), and one S(1) atom. In the eighth O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Si(1) atom. In the ninth O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one Si(2) atom. In the tenth O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the eleventh O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(1) atom. In the twelfth O site, O(5) is bonded in a bent 150 degrees geometry to one Ta(1) and one S(1) atom. is represented by the CIF file [CIF]
data_NaTaTiSi2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.790
_cell_length_b   8.790
_cell_length_c   9.082
_cell_angle_alpha   91.168
_cell_angle_beta   118.040
_cell_angle_gamma   119.555
_symmetry_Int_Tables_number   1
_cell_volume   508.896
_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  0.014  0.504  0.508  1.0
  Na  Na1  1  0.003  0.994  0.008  1.0
  O  O2  1  0.585  0.860  0.077  1.0
  O  O3  1  0.221  0.716  0.076  1.0
  O  O4  1  0.367  0.488  0.091  1.0
  O  O5  1  0.603  0.224  0.591  1.0
  O  O6  1  0.360  0.355  0.576  1.0
  O  O7  1  0.217  0.992  0.577  1.0
  O  O8  1  0.421  0.143  0.922  1.0
  O  O9  1  0.785  0.274  0.910  1.0
  O  O10  1  0.645  0.503  0.921  1.0
  O  O11  1  0.418  0.776  0.421  1.0
  O  O12  1  0.636  0.626  0.410  1.0
  O  O13  1  0.779  0.001  0.422  1.0
  O  O14  1  0.202  0.775  0.770  1.0
  O  O15  1  0.979  0.410  0.772  1.0
  O  O16  1  0.336  0.559  0.776  1.0
  O  O17  1  0.218  0.940  0.276  1.0
  O  O18  1  0.361  0.293  0.272  1.0
  O  O19  1  0.996  0.068  0.270  1.0
  O  O20  1  0.791  0.225  0.224  1.0
  O  O21  1  0.003  0.572  0.224  1.0
  O  O22  1  0.649  0.441  0.233  1.0
  O  O23  1  0.792  0.084  0.733  1.0
  O  O24  1  0.651  0.721  0.724  1.0
  O  O25  1  1.000  0.934  0.724  1.0
  S  S26  1  0.493  0.460  0.246  1.0
  S  S27  1  0.787  0.253  0.746  1.0
  Si  Si28  1  0.789  0.041  0.251  1.0
  Si  Si29  1  0.214  0.755  0.247  1.0
  Si  Si30  1  0.493  0.534  0.747  1.0
  Si  Si31  1  0.210  0.962  0.751  1.0
  Ta  Ta32  1  0.710  0.360  0.064  1.0
  Ta  Ta33  1  0.704  0.855  0.564  1.0
  Ti  Ti34  1  0.309  0.676  0.936  1.0
  Ti  Ti35  1  0.261  0.128  0.436  1.0
[/CIF]
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The compound described by NaTiTaSi2SO12 crystallizes in the monoclinic Cc space group. Na(1) 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. Ti(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 TiO6 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. Ta(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 TaO6 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(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-38°. In the second Si site, Si(2) is bonded to one O(11), one O(2), one O(6), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-34°. S(1) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. There are twelve inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(2) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one Si(1) atom. In the third O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one S(1) atom. In the fourth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one Si(2) atom. In the fifth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Ta(1), and one Si(1) atom. In the sixth O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Ta(1), and one Si(2) atom. In the seventh O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Ta(1), and one S(1) atom. In the eighth O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Si(1) atom. In the ninth O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one Si(2) atom. In the tenth O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the eleventh O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(1) atom. In the twelfth O site, O(5) is bonded in a bent 150 degrees geometry to one Ta(1) and one S(1) atom. is represented by the CIF file [CIF]
data_NaTaTiSi2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.790
_cell_length_b   8.790
_cell_length_c   9.082
_cell_angle_alpha   91.168
_cell_angle_beta   118.040
_cell_angle_gamma   119.555
_symmetry_Int_Tables_number   1
_cell_volume   508.896
_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  0.014  0.504  0.508  1.0
  Na  Na1  1  0.003  0.994  0.008  1.0
  O  O2  1  0.585  0.860  0.077  1.0
  O  O3  1  0.221  0.716  0.076  1.0
  O  O4  1  0.367  0.488  0.091  1.0
  O  O5  1  0.603  0.224  0.591  1.0
  O  O6  1  0.360  0.355  0.576  1.0
  O  O7  1  0.217  0.992  0.577  1.0
  O  O8  1  0.421  0.143  0.922  1.0
  O  O9  1  0.785  0.274  0.910  1.0
  O  O10  1  0.645  0.503  0.921  1.0
  O  O11  1  0.418  0.776  0.421  1.0
  O  O12  1  0.636  0.626  0.410  1.0
  O  O13  1  0.779  0.001  0.422  1.0
  O  O14  1  0.202  0.775  0.770  1.0
  O  O15  1  0.979  0.410  0.772  1.0
  O  O16  1  0.336  0.559  0.776  1.0
  O  O17  1  0.218  0.940  0.276  1.0
  O  O18  1  0.361  0.293  0.272  1.0
  O  O19  1  0.996  0.068  0.270  1.0
  O  O20  1  0.791  0.225  0.224  1.0
  O  O21  1  0.003  0.572  0.224  1.0
  O  O22  1  0.649  0.441  0.233  1.0
  O  O23  1  0.792  0.084  0.733  1.0
  O  O24  1  0.651  0.721  0.724  1.0
  O  O25  1  1.000  0.934  0.724  1.0
  S  S26  1  0.493  0.460  0.246  1.0
  S  S27  1  0.787  0.253  0.746  1.0
  Si  Si28  1  0.789  0.041  0.251  1.0
  Si  Si29  1  0.214  0.755  0.247  1.0
  Si  Si30  1  0.493  0.534  0.747  1.0
  Si  Si31  1  0.210  0.962  0.751  1.0
  Ta  Ta32  1  0.710  0.360  0.064  1.0
  Ta  Ta33  1  0.704  0.855  0.564  1.0
  Ti  Ti34  1  0.309  0.676  0.936  1.0
  Ti  Ti35  1  0.261  0.128  0.436  1.0
[/CIF]
.