The crystal structure described by Ba3Y2Br12 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one Br(1), one Br(2), one Br(3), one Br(4), two equivalent Br(5), and two equivalent Br(6) atoms to form distorted edge-sharing BaBr8 hexagonal bipyramids. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to two equivalent Br(1), two equivalent Br(2), two equivalent Br(3), and two equivalent Br(4) atoms. Y(1) is bonded in a 7-coordinate geometry to one Br(2), one Br(3), one Br(4), one Br(5), one Br(6), and two equivalent Br(1) atoms. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded to one Ba(1), one Ba(2), and two equivalent Y(1) atoms to form a mixture of distorted corner and edge-sharing BrBa2Y2 tetrahedra. In the second Br site, Br(2) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the third Br site, Br(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the fourth Br site, Br(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the fifth Br site, Br(5) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one Y(1) atom. In the sixth Br site, Br(6) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Y(1) atom. is represented by the CIF card [CIF]
data_Ba3Y2Br12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.626
_cell_length_b   9.626
_cell_length_c   15.936
_cell_angle_alpha   79.609
_cell_angle_beta   79.609
_cell_angle_gamma   111.114
_symmetry_Int_Tables_number   1
_cell_volume   1305.547
_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  0.553  0.779  0.927  1.0
  Ba  Ba1  1  0.138  0.862  0.750  1.0
  Ba  Ba2  1  0.779  0.553  0.427  1.0
  Ba  Ba3  1  0.221  0.447  0.573  1.0
  Ba  Ba4  1  0.862  0.138  0.250  1.0
  Ba  Ba5  1  0.447  0.221  0.073  1.0
  Y  Y6  1  0.669  0.935  0.597  1.0
  Y  Y7  1  0.935  0.669  0.097  1.0
  Y  Y8  1  0.065  0.331  0.903  1.0
  Y  Y9  1  0.331  0.065  0.403  1.0
  Br  Br10  1  0.174  0.632  0.927  1.0
  Br  Br11  1  0.503  0.997  0.745  1.0
  Br  Br12  1  0.784  0.826  0.731  1.0
  Br  Br13  1  0.632  0.174  0.427  1.0
  Br  Br14  1  0.997  0.503  0.245  1.0
  Br  Br15  1  0.153  0.073  0.560  1.0
  Br  Br16  1  0.412  0.428  0.896  1.0
  Br  Br17  1  0.739  0.135  0.934  1.0
  Br  Br18  1  0.826  0.784  0.231  1.0
  Br  Br19  1  0.865  0.261  0.566  1.0
  Br  Br20  1  0.572  0.588  0.604  1.0
  Br  Br21  1  0.927  0.847  0.940  1.0
  Br  Br22  1  0.073  0.153  0.060  1.0
  Br  Br23  1  0.428  0.412  0.396  1.0
  Br  Br24  1  0.135  0.739  0.434  1.0
  Br  Br25  1  0.174  0.216  0.769  1.0
  Br  Br26  1  0.261  0.865  0.066  1.0
  Br  Br27  1  0.588  0.572  0.104  1.0
  Br  Br28  1  0.847  0.927  0.440  1.0
  Br  Br29  1  0.003  0.497  0.755  1.0
  Br  Br30  1  0.368  0.826  0.573  1.0
  Br  Br31  1  0.216  0.174  0.269  1.0
  Br  Br32  1  0.497  0.003  0.255  1.0
  Br  Br33  1  0.826  0.368  0.073  1.0
[/CIF]
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The crystal structure described by Ba3Y2Br12 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one Br(1), one Br(2), one Br(3), one Br(4), two equivalent Br(5), and two equivalent Br(6) atoms to form distorted edge-sharing BaBr8 hexagonal bipyramids. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to two equivalent Br(1), two equivalent Br(2), two equivalent Br(3), and two equivalent Br(4) atoms. Y(1) is bonded in a 7-coordinate geometry to one Br(2), one Br(3), one Br(4), one Br(5), one Br(6), and two equivalent Br(1) atoms. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded to one Ba(1), one Ba(2), and two equivalent Y(1) atoms to form a mixture of distorted corner and edge-sharing BrBa2Y2 tetrahedra. In the second Br site, Br(2) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the third Br site, Br(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the fourth Br site, Br(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the fifth Br site, Br(5) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one Y(1) atom. In the sixth Br site, Br(6) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Y(1) atom. is represented by the CIF card [CIF]
data_Ba3Y2Br12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.626
_cell_length_b   9.626
_cell_length_c   15.936
_cell_angle_alpha   79.609
_cell_angle_beta   79.609
_cell_angle_gamma   111.114
_symmetry_Int_Tables_number   1
_cell_volume   1305.547
_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  0.553  0.779  0.927  1.0
  Ba  Ba1  1  0.138  0.862  0.750  1.0
  Ba  Ba2  1  0.779  0.553  0.427  1.0
  Ba  Ba3  1  0.221  0.447  0.573  1.0
  Ba  Ba4  1  0.862  0.138  0.250  1.0
  Ba  Ba5  1  0.447  0.221  0.073  1.0
  Y  Y6  1  0.669  0.935  0.597  1.0
  Y  Y7  1  0.935  0.669  0.097  1.0
  Y  Y8  1  0.065  0.331  0.903  1.0
  Y  Y9  1  0.331  0.065  0.403  1.0
  Br  Br10  1  0.174  0.632  0.927  1.0
  Br  Br11  1  0.503  0.997  0.745  1.0
  Br  Br12  1  0.784  0.826  0.731  1.0
  Br  Br13  1  0.632  0.174  0.427  1.0
  Br  Br14  1  0.997  0.503  0.245  1.0
  Br  Br15  1  0.153  0.073  0.560  1.0
  Br  Br16  1  0.412  0.428  0.896  1.0
  Br  Br17  1  0.739  0.135  0.934  1.0
  Br  Br18  1  0.826  0.784  0.231  1.0
  Br  Br19  1  0.865  0.261  0.566  1.0
  Br  Br20  1  0.572  0.588  0.604  1.0
  Br  Br21  1  0.927  0.847  0.940  1.0
  Br  Br22  1  0.073  0.153  0.060  1.0
  Br  Br23  1  0.428  0.412  0.396  1.0
  Br  Br24  1  0.135  0.739  0.434  1.0
  Br  Br25  1  0.174  0.216  0.769  1.0
  Br  Br26  1  0.261  0.865  0.066  1.0
  Br  Br27  1  0.588  0.572  0.104  1.0
  Br  Br28  1  0.847  0.927  0.440  1.0
  Br  Br29  1  0.003  0.497  0.755  1.0
  Br  Br30  1  0.368  0.826  0.573  1.0
  Br  Br31  1  0.216  0.174  0.269  1.0
  Br  Br32  1  0.497  0.003  0.255  1.0
  Br  Br33  1  0.826  0.368  0.073  1.0
[/CIF]
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