The compound described by Ba5Y3Br19 crystallizes in the triclinic P-1 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Br(12), one Br(13), one Br(16), one Br(17), one Br(6), two equivalent Br(4), and two equivalent Br(9) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Br(12), one Br(13), one Br(15), one Br(3), one Br(5), one Br(6), one Br(7), and one Br(8) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one Br(13), one Br(16), one Br(2), one Br(3), one Br(5), one Br(6), one Br(7), and one Br(9) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one Br(1), one Br(14), one Br(16), one Br(17), one Br(18), one Br(19), one Br(2), and one Br(8) atom. In the fifth Ba site, Ba(5) is bonded in a 7-coordinate geometry to one Br(12), one Br(15), one Br(17), one Br(18), one Br(19), one Br(20), and one Br(4) atom. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in an octahedral geometry to one Br(1), one Br(19), one Br(2), one Br(4), one Br(5), and one Br(6) atom. In the second Y site, Y(2) is bonded to one Br(10), one Br(11), one Br(14), one Br(15), one Br(7), and one Br(8) atom to form corner-sharing YBr6 octahedra. The corner-sharing octahedra are not tilted. In the third Y site, Y(3) is bonded in an octahedral geometry to one Br(13), one Br(17), one Br(18), one Br(20), one Br(3), and one Br(9) atom. There are twenty inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 150 degrees geometry to one Ba(4) and one Y(1) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(4), and one Y(1) atom. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(3) atom. In the fourth Br site, Br(4) is bonded in a 4-coordinate geometry to one Ba(5), two equivalent Ba(1), and one Y(1) atom. In the fifth Br site, Br(5) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(1) atom. In the sixth Br site, Br(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Y(1) atom. In the seventh Br site, Br(7) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(2) atom. In the eighth Br site, Br(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ba(4), and one Y(2) atom. In the ninth Br site, Br(9) is bonded in a distorted rectangular see-saw-like geometry to one Ba(3), two equivalent Ba(1), and one Y(3) atom. In the tenth Br site, Br(10) is bonded in a linear geometry to two equivalent Y(2) atoms. In the eleventh Br site, Br(11) is bonded in a linear geometry to two equivalent Y(2) atoms. In the twelfth Br site, Br(12) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Ba(5) atom. In the thirteenth Br site, Br(13) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Y(3) atom. In the fourteenth Br site, Br(14) is bonded in a water-like geometry to one Ba(4) and one Y(2) atom. In the fifteenth Br site, Br(15) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(5), and one Y(2) atom. In the sixteenth Br site, Br(16) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(3), and one Ba(4) atom. In the seventeenth Br site, Br(17) is bonded in a distorted trigonal pyramidal geometry to one Ba(1), one Ba(4), one Ba(5), and one Y(3) atom. In the eighteenth Br site, Br(18) is bonded in a 3-coordinate geometry to one Ba(4), one Ba(5), and one Y(3) atom. In the nineteenth Br site, Br(19) is bonded in a distorted T-shaped geometry to one Ba(4), one Ba(5), and one Y(1) atom. In the twentieth Br site, Br(20) is bonded in a bent 120 degrees geometry to one Ba(5) and one Y(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Y3Br19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.613
_cell_length_b   14.227
_cell_length_c   15.078
_cell_angle_alpha   85.856
_cell_angle_beta   70.269
_cell_angle_gamma   77.761
_symmetry_Int_Tables_number   1
_cell_volume   2094.229
_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  0.233  0.573  0.454  1.0
  Ba  Ba1  1  0.507  0.826  0.246  1.0
  Ba  Ba2  1  0.919  0.341  0.803  1.0
  Ba  Ba3  1  0.240  0.276  0.172  1.0
  Ba  Ba4  1  0.716  0.188  0.338  1.0
  Ba  Ba5  1  0.284  0.812  0.662  1.0
  Ba  Ba6  1  0.760  0.724  0.828  1.0
  Ba  Ba7  1  0.081  0.659  0.197  1.0
  Ba  Ba8  1  0.493  0.174  0.754  1.0
  Ba  Ba9  1  0.767  0.427  0.546  1.0
  Y  Y10  1  0.675  0.471  0.171  1.0
  Y  Y11  1  0.243  0.997  0.015  1.0
  Y  Y12  1  0.850  0.825  0.479  1.0
  Y  Y13  1  0.150  0.175  0.521  1.0
  Y  Y14  1  0.757  0.003  0.985  1.0
  Y  Y15  1  0.325  0.529  0.829  1.0
  Br  Br16  1  0.544  0.330  0.150  1.0
  Br  Br17  1  0.766  0.511  0.975  1.0
  Br  Br18  1  0.239  0.147  0.677  1.0
  Br  Br19  1  0.593  0.436  0.369  1.0
  Br  Br20  1  0.785  0.619  0.210  1.0
  Br  Br21  1  0.428  0.614  0.216  1.0
  Br  Br22  1  0.291  0.811  0.081  1.0
  Br  Br23  1  0.757  0.805  0.037  1.0
  Br  Br24  1  0.107  0.376  0.559  1.0
  Br  Br25  1  0.500  0.000  0.000  1.0
  Br  Br26  1  0.000  0.000  0.000  1.0
  Br  Br27  1  0.421  0.729  0.447  1.0
  Br  Br28  1  0.120  0.800  0.345  1.0
  Br  Br29  1  0.140  0.065  0.199  1.0
  Br  Br30  1  0.637  0.047  0.180  1.0
  Br  Br31  1  0.836  0.540  0.704  1.0
  Br  Br32  1  0.009  0.757  0.605  1.0
  Br  Br33  1  0.619  0.798  0.626  1.0
  Br  Br34  1  0.904  0.322  0.164  1.0
  Br  Br35  1  0.220  0.979  0.494  1.0
  Br  Br36  1  0.780  0.021  0.506  1.0
  Br  Br37  1  0.096  0.678  0.836  1.0
  Br  Br38  1  0.381  0.202  0.374  1.0
  Br  Br39  1  0.991  0.243  0.395  1.0
  Br  Br40  1  0.164  0.460  0.296  1.0
  Br  Br41  1  0.363  0.953  0.820  1.0
  Br  Br42  1  0.860  0.935  0.801  1.0
  Br  Br43  1  0.880  0.200  0.655  1.0
  Br  Br44  1  0.579  0.271  0.553  1.0
  Br  Br45  1  0.893  0.624  0.441  1.0
  Br  Br46  1  0.243  0.195  0.963  1.0
  Br  Br47  1  0.709  0.189  0.919  1.0
  Br  Br48  1  0.572  0.386  0.784  1.0
  Br  Br49  1  0.215  0.381  0.790  1.0
  Br  Br50  1  0.407  0.564  0.631  1.0
  Br  Br51  1  0.761  0.853  0.323  1.0
  Br  Br52  1  0.234  0.489  0.025  1.0
  Br  Br53  1  0.456  0.670  0.850  1.0
[/CIF]
.
The compound described by Ba5Y3Br19 crystallizes in the triclinic P-1 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Br(12), one Br(13), one Br(16), one Br(17), one Br(6), two equivalent Br(4), and two equivalent Br(9) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Br(12), one Br(13), one Br(15), one Br(3), one Br(5), one Br(6), one Br(7), and one Br(8) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one Br(13), one Br(16), one Br(2), one Br(3), one Br(5), one Br(6), one Br(7), and one Br(9) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one Br(1), one Br(14), one Br(16), one Br(17), one Br(18), one Br(19), one Br(2), and one Br(8) atom. In the fifth Ba site, Ba(5) is bonded in a 7-coordinate geometry to one Br(12), one Br(15), one Br(17), one Br(18), one Br(19), one Br(20), and one Br(4) atom. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in an octahedral geometry to one Br(1), one Br(19), one Br(2), one Br(4), one Br(5), and one Br(6) atom. In the second Y site, Y(2) is bonded to one Br(10), one Br(11), one Br(14), one Br(15), one Br(7), and one Br(8) atom to form corner-sharing YBr6 octahedra. The corner-sharing octahedra are not tilted. In the third Y site, Y(3) is bonded in an octahedral geometry to one Br(13), one Br(17), one Br(18), one Br(20), one Br(3), and one Br(9) atom. There are twenty inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 150 degrees geometry to one Ba(4) and one Y(1) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(4), and one Y(1) atom. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(3) atom. In the fourth Br site, Br(4) is bonded in a 4-coordinate geometry to one Ba(5), two equivalent Ba(1), and one Y(1) atom. In the fifth Br site, Br(5) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(1) atom. In the sixth Br site, Br(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Y(1) atom. In the seventh Br site, Br(7) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(2) atom. In the eighth Br site, Br(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ba(4), and one Y(2) atom. In the ninth Br site, Br(9) is bonded in a distorted rectangular see-saw-like geometry to one Ba(3), two equivalent Ba(1), and one Y(3) atom. In the tenth Br site, Br(10) is bonded in a linear geometry to two equivalent Y(2) atoms. In the eleventh Br site, Br(11) is bonded in a linear geometry to two equivalent Y(2) atoms. In the twelfth Br site, Br(12) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Ba(5) atom. In the thirteenth Br site, Br(13) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Y(3) atom. In the fourteenth Br site, Br(14) is bonded in a water-like geometry to one Ba(4) and one Y(2) atom. In the fifteenth Br site, Br(15) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(5), and one Y(2) atom. In the sixteenth Br site, Br(16) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(3), and one Ba(4) atom. In the seventeenth Br site, Br(17) is bonded in a distorted trigonal pyramidal geometry to one Ba(1), one Ba(4), one Ba(5), and one Y(3) atom. In the eighteenth Br site, Br(18) is bonded in a 3-coordinate geometry to one Ba(4), one Ba(5), and one Y(3) atom. In the nineteenth Br site, Br(19) is bonded in a distorted T-shaped geometry to one Ba(4), one Ba(5), and one Y(1) atom. In the twentieth Br site, Br(20) is bonded in a bent 120 degrees geometry to one Ba(5) and one Y(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Y3Br19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.613
_cell_length_b   14.227
_cell_length_c   15.078
_cell_angle_alpha   85.856
_cell_angle_beta   70.269
_cell_angle_gamma   77.761
_symmetry_Int_Tables_number   1
_cell_volume   2094.229
_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  0.233  0.573  0.454  1.0
  Ba  Ba1  1  0.507  0.826  0.246  1.0
  Ba  Ba2  1  0.919  0.341  0.803  1.0
  Ba  Ba3  1  0.240  0.276  0.172  1.0
  Ba  Ba4  1  0.716  0.188  0.338  1.0
  Ba  Ba5  1  0.284  0.812  0.662  1.0
  Ba  Ba6  1  0.760  0.724  0.828  1.0
  Ba  Ba7  1  0.081  0.659  0.197  1.0
  Ba  Ba8  1  0.493  0.174  0.754  1.0
  Ba  Ba9  1  0.767  0.427  0.546  1.0
  Y  Y10  1  0.675  0.471  0.171  1.0
  Y  Y11  1  0.243  0.997  0.015  1.0
  Y  Y12  1  0.850  0.825  0.479  1.0
  Y  Y13  1  0.150  0.175  0.521  1.0
  Y  Y14  1  0.757  0.003  0.985  1.0
  Y  Y15  1  0.325  0.529  0.829  1.0
  Br  Br16  1  0.544  0.330  0.150  1.0
  Br  Br17  1  0.766  0.511  0.975  1.0
  Br  Br18  1  0.239  0.147  0.677  1.0
  Br  Br19  1  0.593  0.436  0.369  1.0
  Br  Br20  1  0.785  0.619  0.210  1.0
  Br  Br21  1  0.428  0.614  0.216  1.0
  Br  Br22  1  0.291  0.811  0.081  1.0
  Br  Br23  1  0.757  0.805  0.037  1.0
  Br  Br24  1  0.107  0.376  0.559  1.0
  Br  Br25  1  0.500  0.000  0.000  1.0
  Br  Br26  1  0.000  0.000  0.000  1.0
  Br  Br27  1  0.421  0.729  0.447  1.0
  Br  Br28  1  0.120  0.800  0.345  1.0
  Br  Br29  1  0.140  0.065  0.199  1.0
  Br  Br30  1  0.637  0.047  0.180  1.0
  Br  Br31  1  0.836  0.540  0.704  1.0
  Br  Br32  1  0.009  0.757  0.605  1.0
  Br  Br33  1  0.619  0.798  0.626  1.0
  Br  Br34  1  0.904  0.322  0.164  1.0
  Br  Br35  1  0.220  0.979  0.494  1.0
  Br  Br36  1  0.780  0.021  0.506  1.0
  Br  Br37  1  0.096  0.678  0.836  1.0
  Br  Br38  1  0.381  0.202  0.374  1.0
  Br  Br39  1  0.991  0.243  0.395  1.0
  Br  Br40  1  0.164  0.460  0.296  1.0
  Br  Br41  1  0.363  0.953  0.820  1.0
  Br  Br42  1  0.860  0.935  0.801  1.0
  Br  Br43  1  0.880  0.200  0.655  1.0
  Br  Br44  1  0.579  0.271  0.553  1.0
  Br  Br45  1  0.893  0.624  0.441  1.0
  Br  Br46  1  0.243  0.195  0.963  1.0
  Br  Br47  1  0.709  0.189  0.919  1.0
  Br  Br48  1  0.572  0.386  0.784  1.0
  Br  Br49  1  0.215  0.381  0.790  1.0
  Br  Br50  1  0.407  0.564  0.631  1.0
  Br  Br51  1  0.761  0.853  0.323  1.0
  Br  Br52  1  0.234  0.489  0.025  1.0
  Br  Br53  1  0.456  0.670  0.850  1.0
[/CIF]
.