The material structure described by NaLuSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with four equivalent Lu(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Lu(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 63-69°. Lu(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form LuO6 octahedra that share corners with four equivalent Na(1)O6 octahedra, corners with four equivalent Lu(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, and  an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-69°. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Lu(1)O6 octahedra,  an edgeedge with one Lu(1)O6 octahedra, and edges with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-62°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), two equivalent Lu(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one Lu(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Lu(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_NaLuSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   6.333
_cell_length_c   11.052
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   360.849
_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  0.500  0.500  1.0
  Na  Na1  1  0.000  0.500  0.000  1.0
  Na  Na2  1  0.500  0.000  0.500  1.0
  Na  Na3  1  0.000  0.000  0.000  1.0
  Lu  Lu4  1  0.006  0.750  0.721  1.0
  Lu  Lu5  1  0.994  0.250  0.279  1.0
  Lu  Lu6  1  0.506  0.250  0.779  1.0
  Lu  Lu7  1  0.494  0.750  0.221  1.0
  Si  Si8  1  0.566  0.750  0.899  1.0
  Si  Si9  1  0.434  0.250  0.101  1.0
  Si  Si10  1  0.066  0.250  0.601  1.0
  Si  Si11  1  0.934  0.750  0.399  1.0
  O  O12  1  0.712  0.549  0.827  1.0
  O  O13  1  0.288  0.451  0.173  1.0
  O  O14  1  0.212  0.451  0.673  1.0
  O  O15  1  0.288  0.049  0.173  1.0
  O  O16  1  0.788  0.549  0.327  1.0
  O  O17  1  0.712  0.951  0.827  1.0
  O  O18  1  0.788  0.951  0.327  1.0
  O  O19  1  0.212  0.049  0.673  1.0
  O  O20  1  0.839  0.750  0.540  1.0
  O  O21  1  0.161  0.250  0.460  1.0
  O  O22  1  0.339  0.250  0.960  1.0
  O  O23  1  0.661  0.750  0.040  1.0
  O  O24  1  0.252  0.750  0.883  1.0
  O  O25  1  0.748  0.250  0.117  1.0
  O  O26  1  0.752  0.250  0.617  1.0
  O  O27  1  0.248  0.750  0.383  1.0
[/CIF]
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The material structure described by NaLuSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with four equivalent Lu(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Lu(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 63-69°. Lu(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form LuO6 octahedra that share corners with four equivalent Na(1)O6 octahedra, corners with four equivalent Lu(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Na(1)O6 octahedra, and  an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-69°. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Lu(1)O6 octahedra,  an edgeedge with one Lu(1)O6 octahedra, and edges with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-62°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), two equivalent Lu(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one Lu(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Lu(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_NaLuSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   6.333
_cell_length_c   11.052
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   360.849
_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  0.500  0.500  1.0
  Na  Na1  1  0.000  0.500  0.000  1.0
  Na  Na2  1  0.500  0.000  0.500  1.0
  Na  Na3  1  0.000  0.000  0.000  1.0
  Lu  Lu4  1  0.006  0.750  0.721  1.0
  Lu  Lu5  1  0.994  0.250  0.279  1.0
  Lu  Lu6  1  0.506  0.250  0.779  1.0
  Lu  Lu7  1  0.494  0.750  0.221  1.0
  Si  Si8  1  0.566  0.750  0.899  1.0
  Si  Si9  1  0.434  0.250  0.101  1.0
  Si  Si10  1  0.066  0.250  0.601  1.0
  Si  Si11  1  0.934  0.750  0.399  1.0
  O  O12  1  0.712  0.549  0.827  1.0
  O  O13  1  0.288  0.451  0.173  1.0
  O  O14  1  0.212  0.451  0.673  1.0
  O  O15  1  0.288  0.049  0.173  1.0
  O  O16  1  0.788  0.549  0.327  1.0
  O  O17  1  0.712  0.951  0.827  1.0
  O  O18  1  0.788  0.951  0.327  1.0
  O  O19  1  0.212  0.049  0.673  1.0
  O  O20  1  0.839  0.750  0.540  1.0
  O  O21  1  0.161  0.250  0.460  1.0
  O  O22  1  0.339  0.250  0.960  1.0
  O  O23  1  0.661  0.750  0.040  1.0
  O  O24  1  0.252  0.750  0.883  1.0
  O  O25  1  0.748  0.250  0.117  1.0
  O  O26  1  0.752  0.250  0.617  1.0
  O  O27  1  0.248  0.750  0.383  1.0
[/CIF]
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