The material structure described by Na3YBr6 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 Y(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. 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. Y(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form YBr6 octahedra that share corners with six equivalent Na(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Y(1) atom. In the second Br site, Br(2) is bonded to one Na(1), two equivalent Na(2), and one Y(1) atom to form a mixture of distorted corner and edge-sharing BrNa3Y trigonal pyramids. In the third Br site, Br(3) is bonded to one Na(1), two equivalent Na(2), and one Y(1) atom to form a mixture of distorted corner and edge-sharing BrNa3Y trigonal pyramids. is represented by the CIF file [CIF]
data_Na3YBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.668
_cell_length_b   7.172
_cell_length_c   12.842
_cell_angle_alpha   56.839
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.220
_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  0.586  0.706  0.264  1.0
  Na  Na2  1  0.086  0.294  0.236  1.0
  Na  Na3  1  0.000  0.500  0.500  1.0
  Na  Na4  1  0.914  0.706  0.764  1.0
  Na  Na5  1  0.414  0.294  0.736  1.0
  Y  Y6  1  0.500  0.000  0.500  1.0
  Y  Y7  1  0.000  0.000  0.000  1.0
  Br  Br8  1  0.681  0.616  0.565  1.0
  Br  Br9  1  0.181  0.384  0.935  1.0
  Br  Br10  1  0.308  0.750  0.081  1.0
  Br  Br11  1  0.808  0.250  0.419  1.0
  Br  Br12  1  0.692  0.250  0.919  1.0
  Br  Br13  1  0.192  0.750  0.581  1.0
  Br  Br14  1  0.063  0.097  0.759  1.0
  Br  Br15  1  0.563  0.903  0.741  1.0
  Br  Br16  1  0.937  0.903  0.241  1.0
  Br  Br17  1  0.437  0.097  0.259  1.0
  Br  Br18  1  0.819  0.616  0.065  1.0
  Br  Br19  1  0.319  0.384  0.435  1.0
[/CIF]
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The material structure described by Na3YBr6 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 Y(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. 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. Y(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form YBr6 octahedra that share corners with six equivalent Na(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Y(1) atom. In the second Br site, Br(2) is bonded to one Na(1), two equivalent Na(2), and one Y(1) atom to form a mixture of distorted corner and edge-sharing BrNa3Y trigonal pyramids. In the third Br site, Br(3) is bonded to one Na(1), two equivalent Na(2), and one Y(1) atom to form a mixture of distorted corner and edge-sharing BrNa3Y trigonal pyramids. is represented by the CIF file [CIF]
data_Na3YBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.668
_cell_length_b   7.172
_cell_length_c   12.842
_cell_angle_alpha   56.839
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.220
_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  0.586  0.706  0.264  1.0
  Na  Na2  1  0.086  0.294  0.236  1.0
  Na  Na3  1  0.000  0.500  0.500  1.0
  Na  Na4  1  0.914  0.706  0.764  1.0
  Na  Na5  1  0.414  0.294  0.736  1.0
  Y  Y6  1  0.500  0.000  0.500  1.0
  Y  Y7  1  0.000  0.000  0.000  1.0
  Br  Br8  1  0.681  0.616  0.565  1.0
  Br  Br9  1  0.181  0.384  0.935  1.0
  Br  Br10  1  0.308  0.750  0.081  1.0
  Br  Br11  1  0.808  0.250  0.419  1.0
  Br  Br12  1  0.692  0.250  0.919  1.0
  Br  Br13  1  0.192  0.750  0.581  1.0
  Br  Br14  1  0.063  0.097  0.759  1.0
  Br  Br15  1  0.563  0.903  0.741  1.0
  Br  Br16  1  0.937  0.903  0.241  1.0
  Br  Br17  1  0.437  0.097  0.259  1.0
  Br  Br18  1  0.819  0.616  0.065  1.0
  Br  Br19  1  0.319  0.384  0.435  1.0
[/CIF]
.