The compound described by NaScHfO4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(6) atoms to form ScO6 octahedra that share corners with four equivalent Hf(2)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, and edges with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. In the second Sc site, Sc(2) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(8) atoms to form ScO6 octahedra that share corners with four equivalent Hf(1)O6 octahedra, edges with two equivalent Sc(2)O6 octahedra, and edges with two equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one O(6), one O(8), two equivalent O(1), and two equivalent O(5) atoms to form HfO6 octahedra that share corners with four equivalent Sc(2)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, and edges with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the second Hf site, Hf(2) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(7) atoms to form HfO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra, edges with two equivalent Sc(2)O6 octahedra, and edges with two equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(2), one Sc(2), and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Sc(1), and one Hf(2) atom. In the third O site, O(3) is bonded to two equivalent Na(2), one Sc(2), and two equivalent Hf(2) atoms to form ONa2Hf2Sc square pyramids that share corners with two equivalent O(5)Na2Hf2Sc trigonal bipyramids, corners with two equivalent O(7)Na2Hf2Sc trigonal bipyramids, corners with two equivalent O(8)Na2HfSc2 trigonal bipyramids, edges with two equivalent O(3)Na2Hf2Sc square pyramids, edges with two equivalent O(4)Na2HfSc2 square pyramids,  an edgeedge with one O(5)Na2Hf2Sc trigonal bipyramid,  an edgeedge with one O(7)Na2Hf2Sc trigonal bipyramid, and edges with two equivalent O(8)Na2HfSc2 trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Na(1), two equivalent Sc(2), and one Hf(2) atom to form distorted ONa2HfSc2 square pyramids that share corners with two equivalent O(7)Na2Hf2Sc trigonal bipyramids, corners with two equivalent O(6)Na2HfSc2 trigonal bipyramids, corners with two equivalent O(8)Na2HfSc2 trigonal bipyramids, edges with two equivalent O(3)Na2Hf2Sc square pyramids, edges with two equivalent O(4)Na2HfSc2 square pyramids,  an edgeedge with one O(6)Na2HfSc2 trigonal bipyramid,  an edgeedge with one O(8)Na2HfSc2 trigonal bipyramid, and edges with two equivalent O(7)Na2Hf2Sc trigonal bipyramids. In the fifth O site, O(5) is bonded to two equivalent Na(2), one Sc(1), and two equivalent Hf(1) atoms to form distorted ONa2Hf2Sc trigonal bipyramids that share corners with two equivalent O(3)Na2Hf2Sc square pyramids,  a cornercorner with one O(7)Na2Hf2Sc trigonal bipyramid, corners with two equivalent O(8)Na2HfSc2 trigonal bipyramids,  an edgeedge with one O(3)Na2Hf2Sc square pyramid, edges with two equivalent O(5)Na2Hf2Sc trigonal bipyramids, edges with two equivalent O(6)Na2HfSc2 trigonal bipyramids, and edges with two equivalent O(8)Na2HfSc2 trigonal bipyramids. In the sixth O site, O(6) is bonded to two equivalent Na(1), two equivalent Sc(1), and one Hf(1) atom to form distorted ONa2HfSc2 trigonal bipyramids that share corners with two equivalent O(4)Na2HfSc2 square pyramids,  a cornercorner with one O(8)Na2HfSc2 trigonal bipyramid, corners with two equivalent O(7)Na2Hf2Sc trigonal bipyramids,  an edgeedge with one O(4)Na2HfSc2 square pyramid, edges with two equivalent O(5)Na2Hf2Sc trigonal bipyramids, edges with two equivalent O(7)Na2Hf2Sc trigonal bipyramids, and edges with two equivalent O(6)Na2HfSc2 trigonal bipyramids. In the seventh O site, O(7) is bonded to two equivalent Na(1), one Sc(1), and two equivalent Hf(2) atoms to form distorted ONa2Hf2Sc trigonal bipyramids that share corners with two equivalent O(3)Na2Hf2Sc square pyramids, corners with two equivalent O(4)Na2HfSc2 square pyramids,  a cornercorner with one O(5)Na2Hf2Sc trigonal bipyramid, corners with two equivalent O(6)Na2HfSc2 trigonal bipyramids, corners with four equivalent O(7)Na2Hf2Sc trigonal bipyramids,  an edgeedge with one O(3)Na2Hf2Sc square pyramid, edges with two equivalent O(4)Na2HfSc2 square pyramids, and edges with two equivalent O(6)Na2HfSc2 trigonal bipyramids. In the eighth O site, O(8) is bonded to two equivalent Na(2), two equivalent Sc(2), and one Hf(1) atom to form distorted ONa2HfSc2 trigonal bipyramids that share corners with two equivalent O(3)Na2Hf2Sc square pyramids, corners with two equivalent O(4)Na2HfSc2 square pyramids,  a cornercorner with one O(6)Na2HfSc2 trigonal bipyramid, corners with two equivalent O(5)Na2Hf2Sc trigonal bipyramids, corners with four equivalent O(8)Na2HfSc2 trigonal bipyramids,  an edgeedge with one O(4)Na2HfSc2 square pyramid, edges with two equivalent O(3)Na2Hf2Sc square pyramids, and edges with two equivalent O(5)Na2Hf2Sc trigonal bipyramids. is represented by the CIF file [CIF]
data_NaHfScO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.187
_cell_length_b   9.596
_cell_length_c   11.309
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.827
_cell_formula_units_Z   4
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  0.500  0.256  0.900  1.0
  Na  Na1  1  0.500  0.756  0.100  1.0
  Na  Na2  1  0.000  0.743  0.599  1.0
  Na  Na3  1  0.000  0.243  0.401  1.0
  Hf  Hf4  1  0.000  0.567  0.361  1.0
  Hf  Hf5  1  0.000  0.067  0.639  1.0
  Hf  Hf6  1  0.000  0.580  0.855  1.0
  Hf  Hf7  1  0.000  0.080  0.145  1.0
  Sc  Sc8  1  0.500  0.431  0.138  1.0
  Sc  Sc9  1  0.500  0.931  0.862  1.0
  Sc  Sc10  1  0.500  0.421  0.643  1.0
  Sc  Sc11  1  0.500  0.921  0.357  1.0
  O  O12  1  0.500  0.203  0.597  1.0
  O  O13  1  0.500  0.703  0.403  1.0
  O  O14  1  0.000  0.790  0.903  1.0
  O  O15  1  0.000  0.290  0.097  1.0
  O  O16  1  0.500  0.118  0.265  1.0
  O  O17  1  0.500  0.618  0.735  1.0
  O  O18  1  0.000  0.887  0.232  1.0
  O  O19  1  0.000  0.387  0.768  1.0
  O  O20  1  0.500  0.427  0.326  1.0
  O  O21  1  0.500  0.927  0.674  1.0
  O  O22  1  0.000  0.574  0.179  1.0
  O  O23  1  0.000  0.074  0.821  1.0
  O  O24  1  0.500  0.022  0.036  1.0
  O  O25  1  0.500  0.522  0.964  1.0
  O  O26  1  0.000  0.981  0.469  1.0
  O  O27  1  0.000  0.481  0.531  1.0
[/CIF]
.
The compound described by NaScHfO4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(6) atoms to form ScO6 octahedra that share corners with four equivalent Hf(2)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, and edges with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. In the second Sc site, Sc(2) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(8) atoms to form ScO6 octahedra that share corners with four equivalent Hf(1)O6 octahedra, edges with two equivalent Sc(2)O6 octahedra, and edges with two equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one O(6), one O(8), two equivalent O(1), and two equivalent O(5) atoms to form HfO6 octahedra that share corners with four equivalent Sc(2)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, and edges with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the second Hf site, Hf(2) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(7) atoms to form HfO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra, edges with two equivalent Sc(2)O6 octahedra, and edges with two equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(2), one Sc(2), and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Sc(1), and one Hf(2) atom. In the third O site, O(3) is bonded to two equivalent Na(2), one Sc(2), and two equivalent Hf(2) atoms to form ONa2Hf2Sc square pyramids that share corners with two equivalent O(5)Na2Hf2Sc trigonal bipyramids, corners with two equivalent O(7)Na2Hf2Sc trigonal bipyramids, corners with two equivalent O(8)Na2HfSc2 trigonal bipyramids, edges with two equivalent O(3)Na2Hf2Sc square pyramids, edges with two equivalent O(4)Na2HfSc2 square pyramids,  an edgeedge with one O(5)Na2Hf2Sc trigonal bipyramid,  an edgeedge with one O(7)Na2Hf2Sc trigonal bipyramid, and edges with two equivalent O(8)Na2HfSc2 trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Na(1), two equivalent Sc(2), and one Hf(2) atom to form distorted ONa2HfSc2 square pyramids that share corners with two equivalent O(7)Na2Hf2Sc trigonal bipyramids, corners with two equivalent O(6)Na2HfSc2 trigonal bipyramids, corners with two equivalent O(8)Na2HfSc2 trigonal bipyramids, edges with two equivalent O(3)Na2Hf2Sc square pyramids, edges with two equivalent O(4)Na2HfSc2 square pyramids,  an edgeedge with one O(6)Na2HfSc2 trigonal bipyramid,  an edgeedge with one O(8)Na2HfSc2 trigonal bipyramid, and edges with two equivalent O(7)Na2Hf2Sc trigonal bipyramids. In the fifth O site, O(5) is bonded to two equivalent Na(2), one Sc(1), and two equivalent Hf(1) atoms to form distorted ONa2Hf2Sc trigonal bipyramids that share corners with two equivalent O(3)Na2Hf2Sc square pyramids,  a cornercorner with one O(7)Na2Hf2Sc trigonal bipyramid, corners with two equivalent O(8)Na2HfSc2 trigonal bipyramids,  an edgeedge with one O(3)Na2Hf2Sc square pyramid, edges with two equivalent O(5)Na2Hf2Sc trigonal bipyramids, edges with two equivalent O(6)Na2HfSc2 trigonal bipyramids, and edges with two equivalent O(8)Na2HfSc2 trigonal bipyramids. In the sixth O site, O(6) is bonded to two equivalent Na(1), two equivalent Sc(1), and one Hf(1) atom to form distorted ONa2HfSc2 trigonal bipyramids that share corners with two equivalent O(4)Na2HfSc2 square pyramids,  a cornercorner with one O(8)Na2HfSc2 trigonal bipyramid, corners with two equivalent O(7)Na2Hf2Sc trigonal bipyramids,  an edgeedge with one O(4)Na2HfSc2 square pyramid, edges with two equivalent O(5)Na2Hf2Sc trigonal bipyramids, edges with two equivalent O(7)Na2Hf2Sc trigonal bipyramids, and edges with two equivalent O(6)Na2HfSc2 trigonal bipyramids. In the seventh O site, O(7) is bonded to two equivalent Na(1), one Sc(1), and two equivalent Hf(2) atoms to form distorted ONa2Hf2Sc trigonal bipyramids that share corners with two equivalent O(3)Na2Hf2Sc square pyramids, corners with two equivalent O(4)Na2HfSc2 square pyramids,  a cornercorner with one O(5)Na2Hf2Sc trigonal bipyramid, corners with two equivalent O(6)Na2HfSc2 trigonal bipyramids, corners with four equivalent O(7)Na2Hf2Sc trigonal bipyramids,  an edgeedge with one O(3)Na2Hf2Sc square pyramid, edges with two equivalent O(4)Na2HfSc2 square pyramids, and edges with two equivalent O(6)Na2HfSc2 trigonal bipyramids. In the eighth O site, O(8) is bonded to two equivalent Na(2), two equivalent Sc(2), and one Hf(1) atom to form distorted ONa2HfSc2 trigonal bipyramids that share corners with two equivalent O(3)Na2Hf2Sc square pyramids, corners with two equivalent O(4)Na2HfSc2 square pyramids,  a cornercorner with one O(6)Na2HfSc2 trigonal bipyramid, corners with two equivalent O(5)Na2Hf2Sc trigonal bipyramids, corners with four equivalent O(8)Na2HfSc2 trigonal bipyramids,  an edgeedge with one O(4)Na2HfSc2 square pyramid, edges with two equivalent O(3)Na2Hf2Sc square pyramids, and edges with two equivalent O(5)Na2Hf2Sc trigonal bipyramids. is represented by the CIF file [CIF]
data_NaHfScO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.187
_cell_length_b   9.596
_cell_length_c   11.309
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.827
_cell_formula_units_Z   4
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  0.500  0.256  0.900  1.0
  Na  Na1  1  0.500  0.756  0.100  1.0
  Na  Na2  1  0.000  0.743  0.599  1.0
  Na  Na3  1  0.000  0.243  0.401  1.0
  Hf  Hf4  1  0.000  0.567  0.361  1.0
  Hf  Hf5  1  0.000  0.067  0.639  1.0
  Hf  Hf6  1  0.000  0.580  0.855  1.0
  Hf  Hf7  1  0.000  0.080  0.145  1.0
  Sc  Sc8  1  0.500  0.431  0.138  1.0
  Sc  Sc9  1  0.500  0.931  0.862  1.0
  Sc  Sc10  1  0.500  0.421  0.643  1.0
  Sc  Sc11  1  0.500  0.921  0.357  1.0
  O  O12  1  0.500  0.203  0.597  1.0
  O  O13  1  0.500  0.703  0.403  1.0
  O  O14  1  0.000  0.790  0.903  1.0
  O  O15  1  0.000  0.290  0.097  1.0
  O  O16  1  0.500  0.118  0.265  1.0
  O  O17  1  0.500  0.618  0.735  1.0
  O  O18  1  0.000  0.887  0.232  1.0
  O  O19  1  0.000  0.387  0.768  1.0
  O  O20  1  0.500  0.427  0.326  1.0
  O  O21  1  0.500  0.927  0.674  1.0
  O  O22  1  0.000  0.574  0.179  1.0
  O  O23  1  0.000  0.074  0.821  1.0
  O  O24  1  0.500  0.022  0.036  1.0
  O  O25  1  0.500  0.522  0.964  1.0
  O  O26  1  0.000  0.981  0.469  1.0
  O  O27  1  0.000  0.481  0.531  1.0
[/CIF]
.