The crystal structure described by Na3Sc2(PO4)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Sc(1) is bonded to one O(1), one O(2), one O(3), 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 and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Na(1), one Sc(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Sc(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Sc(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Sc(1), and one P(2) atom. In the sixth O site, O(6) is bonded to one Na(2), two equivalent Na(1), one Sc(1), and one P(2) atom to form distorted corner-sharing ONa3ScP trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3Sc2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.033
_cell_length_b   9.033
_cell_length_c   9.099
_cell_angle_alpha   60.373
_cell_angle_beta   60.373
_cell_angle_gamma   60.175
_symmetry_Int_Tables_number   1
_cell_volume   528.666
_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  0.749  0.888  0.751  1.0
  Na  Na1  1  0.112  0.251  0.749  1.0
  Na  Na2  1  0.251  0.112  0.249  1.0
  Na  Na3  1  0.888  0.749  0.251  1.0
  Na  Na4  1  0.500  0.000  0.500  1.0
  Na  Na5  1  0.000  0.500  0.000  1.0
  Sc  Sc6  1  0.647  0.158  0.055  1.0
  Sc  Sc7  1  0.158  0.647  0.555  1.0
  Sc  Sc8  1  0.353  0.842  0.945  1.0
  Sc  Sc9  1  0.842  0.353  0.445  1.0
  P  P10  1  0.046  0.954  0.750  1.0
  P  P11  1  0.751  0.549  0.745  1.0
  P  P12  1  0.451  0.249  0.755  1.0
  P  P13  1  0.249  0.451  0.255  1.0
  P  P14  1  0.549  0.751  0.245  1.0
  P  P15  1  0.954  0.046  0.250  1.0
  O  O16  1  0.881  0.986  0.920  1.0
  O  O17  1  0.718  0.382  0.909  1.0
  O  O18  1  0.481  0.208  0.926  1.0
  O  O19  1  0.208  0.481  0.426  1.0
  O  O20  1  0.382  0.718  0.409  1.0
  O  O21  1  0.986  0.881  0.420  1.0
  O  O22  1  0.119  0.014  0.080  1.0
  O  O23  1  0.282  0.618  0.091  1.0
  O  O24  1  0.519  0.792  0.074  1.0
  O  O25  1  0.792  0.519  0.574  1.0
  O  O26  1  0.618  0.282  0.591  1.0
  O  O27  1  0.014  0.119  0.580  1.0
  O  O28  1  0.781  0.061  0.240  1.0
  O  O29  1  0.409  0.272  0.242  1.0
  O  O30  1  0.568  0.917  0.240  1.0
  O  O31  1  0.917  0.568  0.740  1.0
  O  O32  1  0.272  0.409  0.742  1.0
  O  O33  1  0.061  0.781  0.740  1.0
  O  O34  1  0.219  0.939  0.760  1.0
  O  O35  1  0.591  0.728  0.758  1.0
  O  O36  1  0.432  0.083  0.760  1.0
  O  O37  1  0.083  0.432  0.260  1.0
  O  O38  1  0.728  0.591  0.258  1.0
  O  O39  1  0.939  0.219  0.260  1.0
[/CIF]
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The crystal structure described by Na3Sc2(PO4)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Sc(1) is bonded to one O(1), one O(2), one O(3), 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 and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Na(1), one Sc(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Sc(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Sc(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Sc(1), and one P(2) atom. In the sixth O site, O(6) is bonded to one Na(2), two equivalent Na(1), one Sc(1), and one P(2) atom to form distorted corner-sharing ONa3ScP trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3Sc2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.033
_cell_length_b   9.033
_cell_length_c   9.099
_cell_angle_alpha   60.373
_cell_angle_beta   60.373
_cell_angle_gamma   60.175
_symmetry_Int_Tables_number   1
_cell_volume   528.666
_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  0.749  0.888  0.751  1.0
  Na  Na1  1  0.112  0.251  0.749  1.0
  Na  Na2  1  0.251  0.112  0.249  1.0
  Na  Na3  1  0.888  0.749  0.251  1.0
  Na  Na4  1  0.500  0.000  0.500  1.0
  Na  Na5  1  0.000  0.500  0.000  1.0
  Sc  Sc6  1  0.647  0.158  0.055  1.0
  Sc  Sc7  1  0.158  0.647  0.555  1.0
  Sc  Sc8  1  0.353  0.842  0.945  1.0
  Sc  Sc9  1  0.842  0.353  0.445  1.0
  P  P10  1  0.046  0.954  0.750  1.0
  P  P11  1  0.751  0.549  0.745  1.0
  P  P12  1  0.451  0.249  0.755  1.0
  P  P13  1  0.249  0.451  0.255  1.0
  P  P14  1  0.549  0.751  0.245  1.0
  P  P15  1  0.954  0.046  0.250  1.0
  O  O16  1  0.881  0.986  0.920  1.0
  O  O17  1  0.718  0.382  0.909  1.0
  O  O18  1  0.481  0.208  0.926  1.0
  O  O19  1  0.208  0.481  0.426  1.0
  O  O20  1  0.382  0.718  0.409  1.0
  O  O21  1  0.986  0.881  0.420  1.0
  O  O22  1  0.119  0.014  0.080  1.0
  O  O23  1  0.282  0.618  0.091  1.0
  O  O24  1  0.519  0.792  0.074  1.0
  O  O25  1  0.792  0.519  0.574  1.0
  O  O26  1  0.618  0.282  0.591  1.0
  O  O27  1  0.014  0.119  0.580  1.0
  O  O28  1  0.781  0.061  0.240  1.0
  O  O29  1  0.409  0.272  0.242  1.0
  O  O30  1  0.568  0.917  0.240  1.0
  O  O31  1  0.917  0.568  0.740  1.0
  O  O32  1  0.272  0.409  0.742  1.0
  O  O33  1  0.061  0.781  0.740  1.0
  O  O34  1  0.219  0.939  0.760  1.0
  O  O35  1  0.591  0.728  0.758  1.0
  O  O36  1  0.432  0.083  0.760  1.0
  O  O37  1  0.083  0.432  0.260  1.0
  O  O38  1  0.728  0.591  0.258  1.0
  O  O39  1  0.939  0.219  0.260  1.0
[/CIF]
.