The material described by Na3SrTiNb3O12 crystallizes in the monoclinic P2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the third Na site, Na(3) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Sr(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted SrO12 cuboctahedra that share faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Nb(1)O6 octahedra, faces with two equivalent Nb(2)O6 octahedra, and faces with two equivalent Nb(3)O6 octahedra. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-13°. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the second Nb site, Nb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(3)O6 octahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-22°. In the third Nb site, Nb(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-22°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Sr(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Sr(1), one Nb(2), and one Nb(3) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Sr(1), one Ti(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(2), one Na(3), one Sr(1), one Nb(2), and one Nb(3) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Na(1), one Na(2), one Na(3), one Sr(1), one Nb(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Na(1), one Na(2), one Na(3), one Sr(1), one Ti(1), and one Nb(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3SrTiNb3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.014
_cell_length_b   7.926
_cell_length_c   11.195
_cell_angle_alpha   45.088
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   503.610
_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  0.236  0.000  0.750  1.0
  Na  Na1  1  0.232  0.500  0.250  1.0
  Na  Na2  1  0.768  0.500  0.250  1.0
  Na  Na3  1  0.232  0.500  0.750  1.0
  Na  Na4  1  0.768  0.500  0.750  1.0
  Na  Na5  1  0.764  0.000  0.250  1.0
  Sr  Sr6  1  0.761  0.000  0.750  1.0
  Sr  Sr7  1  0.239  0.000  0.250  1.0
  Ti  Ti8  1  0.000  0.000  0.500  1.0
  Ti  Ti9  1  0.000  0.000  0.000  1.0
  Nb  Nb10  1  0.000  0.500  0.000  1.0
  Nb  Nb11  1  0.500  0.500  0.000  1.0
  Nb  Nb12  1  0.500  0.000  0.500  1.0
  Nb  Nb13  1  0.500  0.000  0.000  1.0
  Nb  Nb14  1  0.000  0.500  0.500  1.0
  Nb  Nb15  1  0.500  0.500  0.500  1.0
  O  O16  1  0.002  0.727  0.025  1.0
  O  O17  1  0.002  0.273  0.475  1.0
  O  O18  1  0.492  0.797  0.953  1.0
  O  O19  1  0.005  0.781  0.748  1.0
  O  O20  1  0.499  0.293  0.249  1.0
  O  O21  1  0.749  0.518  0.992  1.0
  O  O22  1  0.750  0.003  0.507  1.0
  O  O23  1  0.251  0.482  0.008  1.0
  O  O24  1  0.250  0.997  0.493  1.0
  O  O25  1  0.501  0.707  0.751  1.0
  O  O26  1  0.995  0.219  0.252  1.0
  O  O27  1  0.998  0.273  0.975  1.0
  O  O28  1  0.508  0.203  0.047  1.0
  O  O29  1  0.998  0.727  0.525  1.0
  O  O30  1  0.508  0.797  0.453  1.0
  O  O31  1  0.995  0.781  0.248  1.0
  O  O32  1  0.501  0.293  0.749  1.0
  O  O33  1  0.250  0.003  0.007  1.0
  O  O34  1  0.251  0.518  0.492  1.0
  O  O35  1  0.750  0.997  0.993  1.0
  O  O36  1  0.749  0.482  0.508  1.0
  O  O37  1  0.499  0.707  0.251  1.0
  O  O38  1  0.005  0.219  0.752  1.0
  O  O39  1  0.492  0.203  0.547  1.0
[/CIF]
.
The material described by Na3SrTiNb3O12 crystallizes in the monoclinic P2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the third Na site, Na(3) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Sr(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted SrO12 cuboctahedra that share faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Nb(1)O6 octahedra, faces with two equivalent Nb(2)O6 octahedra, and faces with two equivalent Nb(3)O6 octahedra. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-13°. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the second Nb site, Nb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(3)O6 octahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-22°. In the third Nb site, Nb(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-22°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Sr(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Sr(1), one Nb(2), and one Nb(3) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Sr(1), one Ti(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(2), one Na(3), one Sr(1), one Nb(2), and one Nb(3) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Na(1), one Na(2), one Na(3), one Sr(1), one Nb(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Na(1), one Na(2), one Na(3), one Sr(1), one Ti(1), and one Nb(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3SrTiNb3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.014
_cell_length_b   7.926
_cell_length_c   11.195
_cell_angle_alpha   45.088
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   503.610
_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  0.236  0.000  0.750  1.0
  Na  Na1  1  0.232  0.500  0.250  1.0
  Na  Na2  1  0.768  0.500  0.250  1.0
  Na  Na3  1  0.232  0.500  0.750  1.0
  Na  Na4  1  0.768  0.500  0.750  1.0
  Na  Na5  1  0.764  0.000  0.250  1.0
  Sr  Sr6  1  0.761  0.000  0.750  1.0
  Sr  Sr7  1  0.239  0.000  0.250  1.0
  Ti  Ti8  1  0.000  0.000  0.500  1.0
  Ti  Ti9  1  0.000  0.000  0.000  1.0
  Nb  Nb10  1  0.000  0.500  0.000  1.0
  Nb  Nb11  1  0.500  0.500  0.000  1.0
  Nb  Nb12  1  0.500  0.000  0.500  1.0
  Nb  Nb13  1  0.500  0.000  0.000  1.0
  Nb  Nb14  1  0.000  0.500  0.500  1.0
  Nb  Nb15  1  0.500  0.500  0.500  1.0
  O  O16  1  0.002  0.727  0.025  1.0
  O  O17  1  0.002  0.273  0.475  1.0
  O  O18  1  0.492  0.797  0.953  1.0
  O  O19  1  0.005  0.781  0.748  1.0
  O  O20  1  0.499  0.293  0.249  1.0
  O  O21  1  0.749  0.518  0.992  1.0
  O  O22  1  0.750  0.003  0.507  1.0
  O  O23  1  0.251  0.482  0.008  1.0
  O  O24  1  0.250  0.997  0.493  1.0
  O  O25  1  0.501  0.707  0.751  1.0
  O  O26  1  0.995  0.219  0.252  1.0
  O  O27  1  0.998  0.273  0.975  1.0
  O  O28  1  0.508  0.203  0.047  1.0
  O  O29  1  0.998  0.727  0.525  1.0
  O  O30  1  0.508  0.797  0.453  1.0
  O  O31  1  0.995  0.781  0.248  1.0
  O  O32  1  0.501  0.293  0.749  1.0
  O  O33  1  0.250  0.003  0.007  1.0
  O  O34  1  0.251  0.518  0.492  1.0
  O  O35  1  0.750  0.997  0.993  1.0
  O  O36  1  0.749  0.482  0.508  1.0
  O  O37  1  0.499  0.707  0.251  1.0
  O  O38  1  0.005  0.219  0.752  1.0
  O  O39  1  0.492  0.203  0.547  1.0
[/CIF]
.