The compound described by Na3Sc2(PO4)3 is Esseneite-like structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(3), and one O(6) atom. In the third Na site, Na(3) is bonded in a distorted pentagonal planar geometry to one O(10), one O(4), one O(7), one O(8), and one O(9) atom. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(11), one O(2), one O(4), one O(5), one O(6), and one O(7) 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 P(3)O4 tetrahedra. In the second Sc site, Sc(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(8), and one O(9) 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 P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(2), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-43°. In the second P site, P(2) is bonded to one O(12), one O(3), 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 Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-43°. In the third P site, P(3) is bonded to one O(10), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-45°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Sc(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(2), one Sc(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sc(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(3), one Sc(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sc(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Sc(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Sc(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Sc(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), one Sc(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sc(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Na(2), one Sc(2), and one P(2) atom. is represented by the CIF card [CIF]
data_Na3Sc2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.993
_cell_length_b   8.993
_cell_length_c   9.184
_cell_angle_alpha   61.657
_cell_angle_beta   61.657
_cell_angle_gamma   59.997
_symmetry_Int_Tables_number   1
_cell_volume   537.997
_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  0.893  0.107  0.750  1.0
  Na  Na1  1  0.107  0.893  0.250  1.0
  Na  Na2  1  0.199  0.441  0.588  1.0
  Na  Na3  1  0.441  0.199  0.088  1.0
  Na  Na4  1  0.841  0.542  0.442  1.0
  Na  Na5  1  0.542  0.841  0.942  1.0
  Sc  Sc6  1  0.847  0.355  0.947  1.0
  Sc  Sc7  1  0.355  0.847  0.447  1.0
  Sc  Sc8  1  0.152  0.650  0.052  1.0
  Sc  Sc9  1  0.650  0.152  0.552  1.0
  P  P10  1  0.969  0.749  0.739  1.0
  P  P11  1  0.749  0.969  0.239  1.0
  P  P12  1  0.546  0.455  0.748  1.0
  P  P13  1  0.455  0.546  0.248  1.0
  P  P14  1  0.032  0.252  0.261  1.0
  P  P15  1  0.252  0.032  0.761  1.0
  O  O16  1  0.016  0.750  0.880  1.0
  O  O17  1  0.750  0.016  0.380  1.0
  O  O18  1  0.939  0.573  0.790  1.0
  O  O19  1  0.573  0.939  0.290  1.0
  O  O20  1  0.274  0.567  0.246  1.0
  O  O21  1  0.567  0.274  0.746  1.0
  O  O22  1  0.516  0.611  0.580  1.0
  O  O23  1  0.611  0.516  0.080  1.0
  O  O24  1  0.982  0.253  0.121  1.0
  O  O25  1  0.253  0.982  0.621  1.0
  O  O26  1  0.207  0.084  0.280  1.0
  O  O27  1  0.084  0.207  0.780  1.0
  O  O28  1  0.728  0.428  0.756  1.0
  O  O29  1  0.428  0.728  0.256  1.0
  O  O30  1  0.877  0.239  0.438  1.0
  O  O31  1  0.239  0.877  0.938  1.0
  O  O32  1  0.792  0.915  0.720  1.0
  O  O33  1  0.915  0.792  0.220  1.0
  O  O34  1  0.069  0.424  0.208  1.0
  O  O35  1  0.424  0.069  0.708  1.0
  O  O36  1  0.126  0.763  0.563  1.0
  O  O37  1  0.763  0.126  0.063  1.0
  O  O38  1  0.495  0.387  0.412  1.0
  O  O39  1  0.387  0.495  0.912  1.0
[/CIF]
.
The compound described by Na3Sc2(PO4)3 is Esseneite-like structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(3), and one O(6) atom. In the third Na site, Na(3) is bonded in a distorted pentagonal planar geometry to one O(10), one O(4), one O(7), one O(8), and one O(9) atom. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(11), one O(2), one O(4), one O(5), one O(6), and one O(7) 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 P(3)O4 tetrahedra. In the second Sc site, Sc(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(8), and one O(9) 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 P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(2), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-43°. In the second P site, P(2) is bonded to one O(12), one O(3), 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 Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-43°. In the third P site, P(3) is bonded to one O(10), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-45°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Sc(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(2), one Sc(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sc(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(3), one Sc(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sc(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Sc(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Sc(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Sc(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), one Sc(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sc(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Na(2), one Sc(2), and one P(2) atom. is represented by the CIF card [CIF]
data_Na3Sc2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.993
_cell_length_b   8.993
_cell_length_c   9.184
_cell_angle_alpha   61.657
_cell_angle_beta   61.657
_cell_angle_gamma   59.997
_symmetry_Int_Tables_number   1
_cell_volume   537.997
_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  0.893  0.107  0.750  1.0
  Na  Na1  1  0.107  0.893  0.250  1.0
  Na  Na2  1  0.199  0.441  0.588  1.0
  Na  Na3  1  0.441  0.199  0.088  1.0
  Na  Na4  1  0.841  0.542  0.442  1.0
  Na  Na5  1  0.542  0.841  0.942  1.0
  Sc  Sc6  1  0.847  0.355  0.947  1.0
  Sc  Sc7  1  0.355  0.847  0.447  1.0
  Sc  Sc8  1  0.152  0.650  0.052  1.0
  Sc  Sc9  1  0.650  0.152  0.552  1.0
  P  P10  1  0.969  0.749  0.739  1.0
  P  P11  1  0.749  0.969  0.239  1.0
  P  P12  1  0.546  0.455  0.748  1.0
  P  P13  1  0.455  0.546  0.248  1.0
  P  P14  1  0.032  0.252  0.261  1.0
  P  P15  1  0.252  0.032  0.761  1.0
  O  O16  1  0.016  0.750  0.880  1.0
  O  O17  1  0.750  0.016  0.380  1.0
  O  O18  1  0.939  0.573  0.790  1.0
  O  O19  1  0.573  0.939  0.290  1.0
  O  O20  1  0.274  0.567  0.246  1.0
  O  O21  1  0.567  0.274  0.746  1.0
  O  O22  1  0.516  0.611  0.580  1.0
  O  O23  1  0.611  0.516  0.080  1.0
  O  O24  1  0.982  0.253  0.121  1.0
  O  O25  1  0.253  0.982  0.621  1.0
  O  O26  1  0.207  0.084  0.280  1.0
  O  O27  1  0.084  0.207  0.780  1.0
  O  O28  1  0.728  0.428  0.756  1.0
  O  O29  1  0.428  0.728  0.256  1.0
  O  O30  1  0.877  0.239  0.438  1.0
  O  O31  1  0.239  0.877  0.938  1.0
  O  O32  1  0.792  0.915  0.720  1.0
  O  O33  1  0.915  0.792  0.220  1.0
  O  O34  1  0.069  0.424  0.208  1.0
  O  O35  1  0.424  0.069  0.708  1.0
  O  O36  1  0.126  0.763  0.563  1.0
  O  O37  1  0.763  0.126  0.063  1.0
  O  O38  1  0.495  0.387  0.412  1.0
  O  O39  1  0.387  0.495  0.912  1.0
[/CIF]
.