The material described by Sr3LaNb3O12 crystallizes in the trigonal R3 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the third Sr site, Sr(3) is bonded in a 12-coordinate geometry to three equivalent O(2), three equivalent O(4), and six equivalent O(3) atoms. La(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 22°. In the second Nb site, Nb(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 20°. In the third Nb site, Nb(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one La(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), and one Nb(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Sr(3), one La(1), one Nb(2), and one Nb(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Sr(3), one La(1), one Nb(1), and one Nb(3) atom. is represented by the CIF card [CIF]
data_Sr3LaNb3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.805
_cell_length_b   9.805
_cell_length_c   9.805
_cell_angle_alpha   33.991
_cell_angle_beta   33.991
_cell_angle_gamma   33.991
_symmetry_Int_Tables_number   1
_cell_volume   262.621
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.859  0.859  0.859  1.0
  Sr  Sr1  1  0.141  0.141  0.141  1.0
  Sr  Sr2  1  0.715  0.715  0.715  1.0
  La  La3  1  0.285  0.285  0.285  1.0
  Nb  Nb4  1  0.577  0.577  0.577  1.0
  Nb  Nb5  1  0.424  0.424  0.424  1.0
  Nb  Nb6  1  0.001  0.001  0.001  1.0
  O  O7  1  0.313  0.887  0.442  1.0
  O  O8  1  0.442  0.313  0.887  1.0
  O  O9  1  0.887  0.442  0.313  1.0
  O  O10  1  0.687  0.123  0.554  1.0
  O  O11  1  0.554  0.687  0.123  1.0
  O  O12  1  0.123  0.554  0.687  1.0
  O  O13  1  0.154  0.702  0.259  1.0
  O  O14  1  0.259  0.154  0.702  1.0
  O  O15  1  0.702  0.259  0.154  1.0
  O  O16  1  0.862  0.293  0.723  1.0
  O  O17  1  0.723  0.862  0.293  1.0
  O  O18  1  0.293  0.723  0.862  1.0
[/CIF]
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The material described by Sr3LaNb3O12 crystallizes in the trigonal R3 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the third Sr site, Sr(3) is bonded in a 12-coordinate geometry to three equivalent O(2), three equivalent O(4), and six equivalent O(3) atoms. La(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 22°. In the second Nb site, Nb(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 20°. In the third Nb site, Nb(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one La(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), and one Nb(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Sr(3), one La(1), one Nb(2), and one Nb(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Sr(3), one La(1), one Nb(1), and one Nb(3) atom. is represented by the CIF card [CIF]
data_Sr3LaNb3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.805
_cell_length_b   9.805
_cell_length_c   9.805
_cell_angle_alpha   33.991
_cell_angle_beta   33.991
_cell_angle_gamma   33.991
_symmetry_Int_Tables_number   1
_cell_volume   262.621
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.859  0.859  0.859  1.0
  Sr  Sr1  1  0.141  0.141  0.141  1.0
  Sr  Sr2  1  0.715  0.715  0.715  1.0
  La  La3  1  0.285  0.285  0.285  1.0
  Nb  Nb4  1  0.577  0.577  0.577  1.0
  Nb  Nb5  1  0.424  0.424  0.424  1.0
  Nb  Nb6  1  0.001  0.001  0.001  1.0
  O  O7  1  0.313  0.887  0.442  1.0
  O  O8  1  0.442  0.313  0.887  1.0
  O  O9  1  0.887  0.442  0.313  1.0
  O  O10  1  0.687  0.123  0.554  1.0
  O  O11  1  0.554  0.687  0.123  1.0
  O  O12  1  0.123  0.554  0.687  1.0
  O  O13  1  0.154  0.702  0.259  1.0
  O  O14  1  0.259  0.154  0.702  1.0
  O  O15  1  0.702  0.259  0.154  1.0
  O  O16  1  0.862  0.293  0.723  1.0
  O  O17  1  0.723  0.862  0.293  1.0
  O  O18  1  0.293  0.723  0.862  1.0
[/CIF]
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