The material structure described by NaScZrP2SO12 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. Sc(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 ScO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. Zr(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 ZrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-37°. In the second P site, P(2) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. S(1) is bonded to one O(11), one O(2), 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 Zr(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 Sc(1) and one S(1) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(1) atom. In the third O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(2) atom. In the fourth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one S(1) atom. In the fifth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one P(1) atom. In the sixth O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one S(1) atom. In the seventh O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one P(2) atom. In the eighth O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the ninth O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the tenth O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the eleventh O site, O(4) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(1) atom. In the twelfth O site, O(5) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaZrScP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.880
_cell_length_b   8.881
_cell_length_c   9.311
_cell_angle_alpha   61.575
_cell_angle_beta   61.522
_cell_angle_gamma   60.004
_symmetry_Int_Tables_number   1
_cell_volume   531.052
_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  0.494  0.491  0.508  1.0
  Na  Na1  1  0.007  0.991  0.008  1.0
  O  O2  1  0.875  0.722  0.911  1.0
  O  O3  1  0.725  0.488  0.905  1.0
  O  O4  1  0.492  0.874  0.910  1.0
  O  O5  1  0.223  0.374  0.410  1.0
  O  O6  1  0.383  0.988  0.405  1.0
  O  O7  1  0.992  0.222  0.411  1.0
  O  O8  1  0.124  0.275  0.090  1.0
  O  O9  1  0.281  0.507  0.088  1.0
  O  O10  1  0.513  0.117  0.094  1.0
  O  O11  1  0.776  0.617  0.594  1.0
  O  O12  1  0.625  0.007  0.588  1.0
  O  O13  1  0.011  0.775  0.590  1.0
  O  O14  1  0.784  0.422  0.229  1.0
  O  O15  1  0.419  0.567  0.229  1.0
  O  O16  1  0.564  0.791  0.233  1.0
  O  O17  1  0.912  0.291  0.733  1.0
  O  O18  1  0.285  0.067  0.729  1.0
  O  O19  1  0.066  0.922  0.729  1.0
  O  O20  1  0.218  0.583  0.768  1.0
  O  O21  1  0.588  0.432  0.770  1.0
  O  O22  1  0.436  0.216  0.771  1.0
  O  O23  1  0.078  0.716  0.271  1.0
  O  O24  1  0.710  0.932  0.270  1.0
  O  O25  1  0.931  0.083  0.268  1.0
  P  P26  1  0.042  0.750  0.749  1.0
  P  P27  1  0.463  0.044  0.747  1.0
  P  P28  1  0.247  0.544  0.247  1.0
  P  P29  1  0.959  0.250  0.249  1.0
  S  S30  1  0.747  0.462  0.748  1.0
  S  S31  1  0.543  0.962  0.248  1.0
  Sc  Sc32  1  0.336  0.360  0.943  1.0
  Sc  Sc33  1  0.862  0.860  0.443  1.0
  Zr  Zr34  1  0.644  0.650  0.059  1.0
  Zr  Zr35  1  0.147  0.150  0.559  1.0
[/CIF]
.
The material structure described by NaScZrP2SO12 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. Sc(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 ScO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. Zr(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 ZrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-37°. In the second P site, P(2) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. S(1) is bonded to one O(11), one O(2), 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 Zr(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 Sc(1) and one S(1) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(1) atom. In the third O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(2) atom. In the fourth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one S(1) atom. In the fifth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one P(1) atom. In the sixth O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one S(1) atom. In the seventh O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one P(2) atom. In the eighth O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the ninth O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the tenth O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the eleventh O site, O(4) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(1) atom. In the twelfth O site, O(5) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaZrScP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.880
_cell_length_b   8.881
_cell_length_c   9.311
_cell_angle_alpha   61.575
_cell_angle_beta   61.522
_cell_angle_gamma   60.004
_symmetry_Int_Tables_number   1
_cell_volume   531.052
_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  0.494  0.491  0.508  1.0
  Na  Na1  1  0.007  0.991  0.008  1.0
  O  O2  1  0.875  0.722  0.911  1.0
  O  O3  1  0.725  0.488  0.905  1.0
  O  O4  1  0.492  0.874  0.910  1.0
  O  O5  1  0.223  0.374  0.410  1.0
  O  O6  1  0.383  0.988  0.405  1.0
  O  O7  1  0.992  0.222  0.411  1.0
  O  O8  1  0.124  0.275  0.090  1.0
  O  O9  1  0.281  0.507  0.088  1.0
  O  O10  1  0.513  0.117  0.094  1.0
  O  O11  1  0.776  0.617  0.594  1.0
  O  O12  1  0.625  0.007  0.588  1.0
  O  O13  1  0.011  0.775  0.590  1.0
  O  O14  1  0.784  0.422  0.229  1.0
  O  O15  1  0.419  0.567  0.229  1.0
  O  O16  1  0.564  0.791  0.233  1.0
  O  O17  1  0.912  0.291  0.733  1.0
  O  O18  1  0.285  0.067  0.729  1.0
  O  O19  1  0.066  0.922  0.729  1.0
  O  O20  1  0.218  0.583  0.768  1.0
  O  O21  1  0.588  0.432  0.770  1.0
  O  O22  1  0.436  0.216  0.771  1.0
  O  O23  1  0.078  0.716  0.271  1.0
  O  O24  1  0.710  0.932  0.270  1.0
  O  O25  1  0.931  0.083  0.268  1.0
  P  P26  1  0.042  0.750  0.749  1.0
  P  P27  1  0.463  0.044  0.747  1.0
  P  P28  1  0.247  0.544  0.247  1.0
  P  P29  1  0.959  0.250  0.249  1.0
  S  S30  1  0.747  0.462  0.748  1.0
  S  S31  1  0.543  0.962  0.248  1.0
  Sc  Sc32  1  0.336  0.360  0.943  1.0
  Sc  Sc33  1  0.862  0.860  0.443  1.0
  Zr  Zr34  1  0.644  0.650  0.059  1.0
  Zr  Zr35  1  0.147  0.150  0.559  1.0
[/CIF]
.