The compound described by Na3Sc2(BO3)3 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Sc(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted face-sharing ScO6 octahedra. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to three equivalent Na(1), one Sc(1), and one B(1) atom. In the second O site, O(2) is bonded to two equivalent Na(1), two equivalent Sc(1), and one B(1) atom to form distorted face-sharing ONa2Sc2B trigonal bipyramids. is represented by the CIF card [CIF]
data_Na3Sc2(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.372
_cell_length_b   8.372
_cell_length_c   8.372
_cell_angle_alpha   62.558
_cell_angle_beta   62.558
_cell_angle_gamma   62.558
_symmetry_Int_Tables_number   1
_cell_volume   438.495
_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  0.585  0.915  0.250  1.0
  Na  Na1  1  0.415  0.085  0.750  1.0
  Na  Na2  1  0.250  0.585  0.915  1.0
  Na  Na3  1  0.085  0.750  0.415  1.0
  Na  Na4  1  0.915  0.250  0.585  1.0
  Na  Na5  1  0.750  0.415  0.085  1.0
  Sc  Sc6  1  0.828  0.828  0.828  1.0
  Sc  Sc7  1  0.172  0.172  0.172  1.0
  Sc  Sc8  1  0.672  0.672  0.672  1.0
  Sc  Sc9  1  0.328  0.328  0.328  1.0
  B  B10  1  0.911  0.589  0.250  1.0
  B  B11  1  0.250  0.911  0.589  1.0
  B  B12  1  0.089  0.411  0.750  1.0
  B  B13  1  0.411  0.750  0.089  1.0
  B  B14  1  0.589  0.250  0.911  1.0
  B  B15  1  0.750  0.089  0.411  1.0
  O  O16  1  0.907  0.151  0.314  1.0
  O  O17  1  0.407  0.814  0.651  1.0
  O  O18  1  0.093  0.849  0.686  1.0
  O  O19  1  0.314  0.907  0.151  1.0
  O  O20  1  0.814  0.651  0.407  1.0
  O  O21  1  0.571  0.750  0.929  1.0
  O  O22  1  0.349  0.593  0.186  1.0
  O  O23  1  0.429  0.250  0.071  1.0
  O  O24  1  0.186  0.349  0.593  1.0
  O  O25  1  0.151  0.314  0.907  1.0
  O  O26  1  0.593  0.186  0.349  1.0
  O  O27  1  0.849  0.686  0.093  1.0
  O  O28  1  0.929  0.571  0.750  1.0
  O  O29  1  0.651  0.407  0.814  1.0
  O  O30  1  0.250  0.071  0.429  1.0
  O  O31  1  0.071  0.429  0.250  1.0
  O  O32  1  0.686  0.093  0.849  1.0
  O  O33  1  0.750  0.929  0.571  1.0
[/CIF]
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The compound described by Na3Sc2(BO3)3 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Sc(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted face-sharing ScO6 octahedra. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to three equivalent Na(1), one Sc(1), and one B(1) atom. In the second O site, O(2) is bonded to two equivalent Na(1), two equivalent Sc(1), and one B(1) atom to form distorted face-sharing ONa2Sc2B trigonal bipyramids. is represented by the CIF card [CIF]
data_Na3Sc2(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.372
_cell_length_b   8.372
_cell_length_c   8.372
_cell_angle_alpha   62.558
_cell_angle_beta   62.558
_cell_angle_gamma   62.558
_symmetry_Int_Tables_number   1
_cell_volume   438.495
_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  0.585  0.915  0.250  1.0
  Na  Na1  1  0.415  0.085  0.750  1.0
  Na  Na2  1  0.250  0.585  0.915  1.0
  Na  Na3  1  0.085  0.750  0.415  1.0
  Na  Na4  1  0.915  0.250  0.585  1.0
  Na  Na5  1  0.750  0.415  0.085  1.0
  Sc  Sc6  1  0.828  0.828  0.828  1.0
  Sc  Sc7  1  0.172  0.172  0.172  1.0
  Sc  Sc8  1  0.672  0.672  0.672  1.0
  Sc  Sc9  1  0.328  0.328  0.328  1.0
  B  B10  1  0.911  0.589  0.250  1.0
  B  B11  1  0.250  0.911  0.589  1.0
  B  B12  1  0.089  0.411  0.750  1.0
  B  B13  1  0.411  0.750  0.089  1.0
  B  B14  1  0.589  0.250  0.911  1.0
  B  B15  1  0.750  0.089  0.411  1.0
  O  O16  1  0.907  0.151  0.314  1.0
  O  O17  1  0.407  0.814  0.651  1.0
  O  O18  1  0.093  0.849  0.686  1.0
  O  O19  1  0.314  0.907  0.151  1.0
  O  O20  1  0.814  0.651  0.407  1.0
  O  O21  1  0.571  0.750  0.929  1.0
  O  O22  1  0.349  0.593  0.186  1.0
  O  O23  1  0.429  0.250  0.071  1.0
  O  O24  1  0.186  0.349  0.593  1.0
  O  O25  1  0.151  0.314  0.907  1.0
  O  O26  1  0.593  0.186  0.349  1.0
  O  O27  1  0.849  0.686  0.093  1.0
  O  O28  1  0.929  0.571  0.750  1.0
  O  O29  1  0.651  0.407  0.814  1.0
  O  O30  1  0.250  0.071  0.429  1.0
  O  O31  1  0.071  0.429  0.250  1.0
  O  O32  1  0.686  0.093  0.849  1.0
  O  O33  1  0.750  0.929  0.571  1.0
[/CIF]
.