The material described by BaYBr5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded to one Br(3), two equivalent Br(1), and four equivalent Br(2) atoms to form BaBr7 pentagonal bipyramids that share corners with four equivalent Y(1)Br6 octahedra, edges with two equivalent Y(1)Br6 octahedra, and edges with two equivalent Ba(1)Br7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 3-37°. 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 two equivalent Y(1)Br6 octahedra, corners with four equivalent Ba(1)Br7 pentagonal bipyramids, and edges with two equivalent Ba(1)Br7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a linear geometry to one Ba(1) and one Y(1) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(1) atom. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_BaYBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.034
_cell_length_b   8.034
_cell_length_c   11.058
_cell_angle_alpha   69.461
_cell_angle_beta   69.461
_cell_angle_gamma   70.429
_symmetry_Int_Tables_number   1
_cell_volume   607.345
_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
  Ba  Ba0  1  0.556  0.444  0.250  1.0
  Ba  Ba1  1  0.444  0.556  0.750  1.0
  Y  Y2  1  0.000  0.000  0.000  1.0
  Y  Y3  1  0.000  0.000  0.500  1.0
  Br  Br4  1  0.790  0.747  0.121  1.0
  Br  Br5  1  0.288  0.686  0.471  1.0
  Br  Br6  1  0.747  0.790  0.621  1.0
  Br  Br7  1  0.922  0.078  0.250  1.0
  Br  Br8  1  0.314  0.712  0.029  1.0
  Br  Br9  1  0.686  0.288  0.971  1.0
  Br  Br10  1  0.078  0.922  0.750  1.0
  Br  Br11  1  0.253  0.210  0.379  1.0
  Br  Br12  1  0.712  0.314  0.529  1.0
  Br  Br13  1  0.210  0.253  0.879  1.0
[/CIF]
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The material described by BaYBr5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded to one Br(3), two equivalent Br(1), and four equivalent Br(2) atoms to form BaBr7 pentagonal bipyramids that share corners with four equivalent Y(1)Br6 octahedra, edges with two equivalent Y(1)Br6 octahedra, and edges with two equivalent Ba(1)Br7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 3-37°. 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 two equivalent Y(1)Br6 octahedra, corners with four equivalent Ba(1)Br7 pentagonal bipyramids, and edges with two equivalent Ba(1)Br7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a linear geometry to one Ba(1) and one Y(1) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(1) atom. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_BaYBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.034
_cell_length_b   8.034
_cell_length_c   11.058
_cell_angle_alpha   69.461
_cell_angle_beta   69.461
_cell_angle_gamma   70.429
_symmetry_Int_Tables_number   1
_cell_volume   607.345
_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
  Ba  Ba0  1  0.556  0.444  0.250  1.0
  Ba  Ba1  1  0.444  0.556  0.750  1.0
  Y  Y2  1  0.000  0.000  0.000  1.0
  Y  Y3  1  0.000  0.000  0.500  1.0
  Br  Br4  1  0.790  0.747  0.121  1.0
  Br  Br5  1  0.288  0.686  0.471  1.0
  Br  Br6  1  0.747  0.790  0.621  1.0
  Br  Br7  1  0.922  0.078  0.250  1.0
  Br  Br8  1  0.314  0.712  0.029  1.0
  Br  Br9  1  0.686  0.288  0.971  1.0
  Br  Br10  1  0.078  0.922  0.750  1.0
  Br  Br11  1  0.253  0.210  0.379  1.0
  Br  Br12  1  0.712  0.314  0.529  1.0
  Br  Br13  1  0.210  0.253  0.879  1.0
[/CIF]
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