The compound described by RbNdTiNbO6F crystallizes in the tetragonal P4mm space group. Rb(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Nd(1) is bonded to four equivalent O(3), four equivalent O(4), and four equivalent F(1) atoms to form a mixture of distorted face and corner-sharing NdO8F4 cuboctahedra. Ti(1) is bonded in a 6-coordinate geometry to one O(1), four equivalent O(3), and one F(1) atom. Nb(1) is bonded in a 6-coordinate geometry to one O(2), four equivalent O(4), and one F(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to four equivalent Rb(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to four equivalent Rb(1) and one Nb(1) atom. In the third O site, O(3) is bonded to two equivalent Nd(1) and two equivalent Ti(1) atoms to form distorted ONd2Ti2 tetrahedra that share corners with four equivalent F(1)Nd4TiNb octahedra, corners with four equivalent O(3)Nd2Ti2 tetrahedra, edges with four equivalent O(3)Nd2Ti2 tetrahedra, and faces with two equivalent F(1)Nd4TiNb octahedra. The corner-sharing octahedral tilt angles are 52°. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Nd(1) and two equivalent Nb(1) atoms. F(1) is bonded to four equivalent Nd(1), one Ti(1), and one Nb(1) atom to form FNd4TiNb octahedra that share corners with four equivalent F(1)Nd4TiNb octahedra, corners with eight equivalent O(3)Nd2Ti2 tetrahedra, edges with four equivalent F(1)Nd4TiNb octahedra, and faces with four equivalent O(3)Nd2Ti2 tetrahedra. The corner-sharing octahedral tilt angles are 12°. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbNdTiNbO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.853
_cell_length_b   3.853
_cell_length_c   11.351
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   168.494
_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
  Rb  Rb0  1  0.500  0.500  0.511  1.0
  Nd  Nd1  1  0.500  0.500  0.975  1.0
  Ti  Ti2  1  0.000  0.000  0.791  1.0
  Nb  Nb3  1  0.000  0.000  0.209  1.0
  O  O4  1  0.000  0.000  0.641  1.0
  O  O5  1  0.000  0.000  0.367  1.0
  O  O6  1  0.500  0.000  0.844  1.0
  O  O7  1  0.000  0.500  0.844  1.0
  O  O8  1  0.500  0.000  0.158  1.0
  O  O9  1  0.000  0.500  0.158  1.0
  F  F10  1  0.000  0.000  0.001  1.0
[/CIF]
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The compound described by RbNdTiNbO6F crystallizes in the tetragonal P4mm space group. Rb(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Nd(1) is bonded to four equivalent O(3), four equivalent O(4), and four equivalent F(1) atoms to form a mixture of distorted face and corner-sharing NdO8F4 cuboctahedra. Ti(1) is bonded in a 6-coordinate geometry to one O(1), four equivalent O(3), and one F(1) atom. Nb(1) is bonded in a 6-coordinate geometry to one O(2), four equivalent O(4), and one F(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to four equivalent Rb(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to four equivalent Rb(1) and one Nb(1) atom. In the third O site, O(3) is bonded to two equivalent Nd(1) and two equivalent Ti(1) atoms to form distorted ONd2Ti2 tetrahedra that share corners with four equivalent F(1)Nd4TiNb octahedra, corners with four equivalent O(3)Nd2Ti2 tetrahedra, edges with four equivalent O(3)Nd2Ti2 tetrahedra, and faces with two equivalent F(1)Nd4TiNb octahedra. The corner-sharing octahedral tilt angles are 52°. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Nd(1) and two equivalent Nb(1) atoms. F(1) is bonded to four equivalent Nd(1), one Ti(1), and one Nb(1) atom to form FNd4TiNb octahedra that share corners with four equivalent F(1)Nd4TiNb octahedra, corners with eight equivalent O(3)Nd2Ti2 tetrahedra, edges with four equivalent F(1)Nd4TiNb octahedra, and faces with four equivalent O(3)Nd2Ti2 tetrahedra. The corner-sharing octahedral tilt angles are 12°. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbNdTiNbO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.853
_cell_length_b   3.853
_cell_length_c   11.351
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   168.494
_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
  Rb  Rb0  1  0.500  0.500  0.511  1.0
  Nd  Nd1  1  0.500  0.500  0.975  1.0
  Ti  Ti2  1  0.000  0.000  0.791  1.0
  Nb  Nb3  1  0.000  0.000  0.209  1.0
  O  O4  1  0.000  0.000  0.641  1.0
  O  O5  1  0.000  0.000  0.367  1.0
  O  O6  1  0.500  0.000  0.844  1.0
  O  O7  1  0.000  0.500  0.844  1.0
  O  O8  1  0.500  0.000  0.158  1.0
  O  O9  1  0.000  0.500  0.158  1.0
  F  F10  1  0.000  0.000  0.001  1.0
[/CIF]
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