The material structure described by NaScZn(SO4)3 crystallizes in the trigonal R3c space group. Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(3) and three equivalent O(4) atoms. Sc(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ScO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. Zn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form ZnO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Sc(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Zn(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaScZn(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.735
_cell_length_b   8.735
_cell_length_c   9.165
_cell_angle_alpha   61.539
_cell_angle_beta   61.539
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   505.655
_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  0.497  0.497  0.508  1.0
  Na  Na1  1  0.997  0.997  0.008  1.0
  O  O2  1  0.275  0.118  0.090  1.0
  O  O3  1  0.517  0.275  0.090  1.0
  O  O4  1  0.118  0.517  0.090  1.0
  O  O5  1  0.618  0.775  0.590  1.0
  O  O6  1  0.017  0.618  0.590  1.0
  O  O7  1  0.775  0.017  0.590  1.0
  O  O8  1  0.724  0.881  0.906  1.0
  O  O9  1  0.488  0.724  0.906  1.0
  O  O10  1  0.881  0.488  0.906  1.0
  O  O11  1  0.381  0.224  0.406  1.0
  O  O12  1  0.988  0.381  0.406  1.0
  O  O13  1  0.224  0.988  0.406  1.0
  O  O14  1  0.584  0.215  0.769  1.0
  O  O15  1  0.432  0.584  0.769  1.0
  O  O16  1  0.215  0.432  0.769  1.0
  O  O17  1  0.715  0.084  0.269  1.0
  O  O18  1  0.932  0.715  0.269  1.0
  O  O19  1  0.084  0.932  0.269  1.0
  O  O20  1  0.416  0.787  0.232  1.0
  O  O21  1  0.566  0.416  0.232  1.0
  O  O22  1  0.787  0.566  0.232  1.0
  O  O23  1  0.287  0.916  0.732  1.0
  O  O24  1  0.066  0.287  0.732  1.0
  O  O25  1  0.916  0.066  0.732  1.0
  S  S26  1  0.247  0.959  0.248  1.0
  S  S27  1  0.545  0.247  0.248  1.0
  S  S28  1  0.959  0.545  0.248  1.0
  S  S29  1  0.459  0.747  0.748  1.0
  S  S30  1  0.045  0.459  0.748  1.0
  S  S31  1  0.747  0.045  0.748  1.0
  Sc  Sc32  1  0.648  0.648  0.056  1.0
  Sc  Sc33  1  0.148  0.148  0.556  1.0
  Zn  Zn34  1  0.350  0.350  0.951  1.0
  Zn  Zn35  1  0.850  0.850  0.451  1.0
[/CIF]
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The material structure described by NaScZn(SO4)3 crystallizes in the trigonal R3c space group. Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(3) and three equivalent O(4) atoms. Sc(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ScO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. Zn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form ZnO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Sc(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Zn(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaScZn(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.735
_cell_length_b   8.735
_cell_length_c   9.165
_cell_angle_alpha   61.539
_cell_angle_beta   61.539
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   505.655
_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  0.497  0.497  0.508  1.0
  Na  Na1  1  0.997  0.997  0.008  1.0
  O  O2  1  0.275  0.118  0.090  1.0
  O  O3  1  0.517  0.275  0.090  1.0
  O  O4  1  0.118  0.517  0.090  1.0
  O  O5  1  0.618  0.775  0.590  1.0
  O  O6  1  0.017  0.618  0.590  1.0
  O  O7  1  0.775  0.017  0.590  1.0
  O  O8  1  0.724  0.881  0.906  1.0
  O  O9  1  0.488  0.724  0.906  1.0
  O  O10  1  0.881  0.488  0.906  1.0
  O  O11  1  0.381  0.224  0.406  1.0
  O  O12  1  0.988  0.381  0.406  1.0
  O  O13  1  0.224  0.988  0.406  1.0
  O  O14  1  0.584  0.215  0.769  1.0
  O  O15  1  0.432  0.584  0.769  1.0
  O  O16  1  0.215  0.432  0.769  1.0
  O  O17  1  0.715  0.084  0.269  1.0
  O  O18  1  0.932  0.715  0.269  1.0
  O  O19  1  0.084  0.932  0.269  1.0
  O  O20  1  0.416  0.787  0.232  1.0
  O  O21  1  0.566  0.416  0.232  1.0
  O  O22  1  0.787  0.566  0.232  1.0
  O  O23  1  0.287  0.916  0.732  1.0
  O  O24  1  0.066  0.287  0.732  1.0
  O  O25  1  0.916  0.066  0.732  1.0
  S  S26  1  0.247  0.959  0.248  1.0
  S  S27  1  0.545  0.247  0.248  1.0
  S  S28  1  0.959  0.545  0.248  1.0
  S  S29  1  0.459  0.747  0.748  1.0
  S  S30  1  0.045  0.459  0.748  1.0
  S  S31  1  0.747  0.045  0.748  1.0
  Sc  Sc32  1  0.648  0.648  0.056  1.0
  Sc  Sc33  1  0.148  0.148  0.556  1.0
  Zn  Zn34  1  0.350  0.350  0.951  1.0
  Zn  Zn35  1  0.850  0.850  0.451  1.0
[/CIF]
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