The material described by Na3TbBr6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form NaBr6 octahedra that share corners with six equivalent Tb(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms. Tb(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form TbBr6 octahedra that share corners with six equivalent Na(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded to one Na(1), two equivalent Na(2), and one Tb(1) atom to form a mixture of distorted corner and edge-sharing BrNa3Tb trigonal pyramids. In the second Br site, Br(2) is bonded to one Na(1), two equivalent Na(2), and one Tb(1) atom to form a mixture of distorted corner and edge-sharing BrNa3Tb trigonal pyramids. In the third Br site, Br(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Tb(1) atom. is represented by the CIF card [CIF]
data_Na3TbBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.691
_cell_length_b   7.153
_cell_length_c   12.825
_cell_angle_alpha   57.018
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.779
_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  0.500  0.500  0.000  1.0
  Na  Na1  1  0.000  0.500  0.500  1.0
  Na  Na2  1  0.090  0.703  0.763  1.0
  Na  Na3  1  0.910  0.297  0.237  1.0
  Na  Na4  1  0.590  0.297  0.737  1.0
  Na  Na5  1  0.410  0.703  0.263  1.0
  Tb  Tb6  1  0.500  0.000  0.500  1.0
  Tb  Tb7  1  0.000  0.000  0.000  1.0
  Br  Br8  1  0.809  0.751  0.581  1.0
  Br  Br9  1  0.191  0.249  0.419  1.0
  Br  Br10  1  0.309  0.249  0.919  1.0
  Br  Br11  1  0.691  0.751  0.081  1.0
  Br  Br12  1  0.438  0.906  0.741  1.0
  Br  Br13  1  0.562  0.094  0.259  1.0
  Br  Br14  1  0.938  0.094  0.759  1.0
  Br  Br15  1  0.062  0.906  0.241  1.0
  Br  Br16  1  0.320  0.613  0.567  1.0
  Br  Br17  1  0.680  0.387  0.433  1.0
  Br  Br18  1  0.820  0.387  0.933  1.0
  Br  Br19  1  0.180  0.613  0.067  1.0
[/CIF]
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The material described by Na3TbBr6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form NaBr6 octahedra that share corners with six equivalent Tb(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms. Tb(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form TbBr6 octahedra that share corners with six equivalent Na(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded to one Na(1), two equivalent Na(2), and one Tb(1) atom to form a mixture of distorted corner and edge-sharing BrNa3Tb trigonal pyramids. In the second Br site, Br(2) is bonded to one Na(1), two equivalent Na(2), and one Tb(1) atom to form a mixture of distorted corner and edge-sharing BrNa3Tb trigonal pyramids. In the third Br site, Br(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Tb(1) atom. is represented by the CIF card [CIF]
data_Na3TbBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.691
_cell_length_b   7.153
_cell_length_c   12.825
_cell_angle_alpha   57.018
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.779
_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  0.500  0.500  0.000  1.0
  Na  Na1  1  0.000  0.500  0.500  1.0
  Na  Na2  1  0.090  0.703  0.763  1.0
  Na  Na3  1  0.910  0.297  0.237  1.0
  Na  Na4  1  0.590  0.297  0.737  1.0
  Na  Na5  1  0.410  0.703  0.263  1.0
  Tb  Tb6  1  0.500  0.000  0.500  1.0
  Tb  Tb7  1  0.000  0.000  0.000  1.0
  Br  Br8  1  0.809  0.751  0.581  1.0
  Br  Br9  1  0.191  0.249  0.419  1.0
  Br  Br10  1  0.309  0.249  0.919  1.0
  Br  Br11  1  0.691  0.751  0.081  1.0
  Br  Br12  1  0.438  0.906  0.741  1.0
  Br  Br13  1  0.562  0.094  0.259  1.0
  Br  Br14  1  0.938  0.094  0.759  1.0
  Br  Br15  1  0.062  0.906  0.241  1.0
  Br  Br16  1  0.320  0.613  0.567  1.0
  Br  Br17  1  0.680  0.387  0.433  1.0
  Br  Br18  1  0.820  0.387  0.933  1.0
  Br  Br19  1  0.180  0.613  0.067  1.0
[/CIF]
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