The compound described by Ba5SiO4Br6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(2), one Br(1), one Br(4), two equivalent Br(2), and two equivalent Br(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent Br(2), two equivalent Br(3), and two equivalent Br(4) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), one O(2), one Br(1), one Br(4), two equivalent Br(2), and three equivalent Br(3) atoms. Si(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Si(1) atom to form distorted OBa3Si trigonal pyramids that share corners with four equivalent Br(2)Ba5 trigonal bipyramids, edges with two equivalent Br(4)Ba6 octahedra,  an edgeedge with one Br(2)Ba5 trigonal bipyramid, and  an edgeedge with one O(1)Ba3Si trigonal pyramid. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(1), and one Si(1) atom. There are four inequivalent Br sites. In the first Br site, Br(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ba(3) atoms to form BrBa6 octahedra that share corners with two equivalent Br(4)Ba6 octahedra, corners with six equivalent Br(2)Ba5 trigonal bipyramids, edges with four equivalent O(1)Ba3Si trigonal pyramids, and faces with two equivalent Br(2)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. In the second Br site, Br(1) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1) and two equivalent Ba(3) atoms. In the third Br site, Br(2) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent Ba(3) atoms to form distorted BrBa5 trigonal bipyramids that share corners with three equivalent Br(4)Ba6 octahedra,  a cornercorner with one Br(2)Ba5 trigonal bipyramid, corners with four equivalent O(1)Ba3Si trigonal pyramids, edges with two equivalent Br(2)Ba5 trigonal bipyramids,  an edgeedge with one O(1)Ba3Si trigonal pyramid, and  a faceface with one Br(4)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 40-68°. In the fourth Br site, Br(3) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), and three equivalent Ba(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Si(Br3O2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.225
_cell_length_b   9.225
_cell_length_c   12.172
_cell_angle_alpha   82.049
_cell_angle_beta   82.049
_cell_angle_gamma   114.436
_symmetry_Int_Tables_number   1
_cell_volume   911.819
_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  0.566  0.324  0.983  1.0
  Ba  Ba1  1  0.790  0.210  0.250  1.0
  Ba  Ba2  1  0.912  0.758  0.136  1.0
  Ba  Ba3  1  0.088  0.242  0.864  1.0
  Ba  Ba4  1  0.324  0.566  0.483  1.0
  Ba  Ba5  1  0.242  0.088  0.364  1.0
  Ba  Ba6  1  0.210  0.790  0.750  1.0
  Ba  Ba7  1  0.434  0.676  0.017  1.0
  Ba  Ba8  1  0.758  0.912  0.636  1.0
  Ba  Ba9  1  0.676  0.434  0.517  1.0
  Si  Si10  1  0.575  0.425  0.250  1.0
  Si  Si11  1  0.425  0.575  0.750  1.0
  Br  Br12  1  0.756  0.244  0.750  1.0
  Br  Br13  1  0.720  0.018  0.049  1.0
  Br  Br14  1  0.848  0.783  0.867  1.0
  Br  Br15  1  0.783  0.848  0.367  1.0
  Br  Br16  1  0.982  0.280  0.451  1.0
  Br  Br17  1  0.280  0.982  0.951  1.0
  Br  Br18  1  0.152  0.217  0.133  1.0
  Br  Br19  1  0.244  0.756  0.250  1.0
  Br  Br20  1  0.500  0.000  0.500  1.0
  Br  Br21  1  0.018  0.720  0.549  1.0
  Br  Br22  1  0.217  0.152  0.633  1.0
  Br  Br23  1  0.000  0.500  0.000  1.0
  O  O24  1  0.244  0.524  0.715  1.0
  O  O25  1  0.555  0.596  0.634  1.0
  O  O26  1  0.524  0.244  0.215  1.0
  O  O27  1  0.596  0.555  0.134  1.0
  O  O28  1  0.445  0.404  0.366  1.0
  O  O29  1  0.756  0.476  0.285  1.0
  O  O30  1  0.404  0.445  0.866  1.0
  O  O31  1  0.476  0.756  0.785  1.0
[/CIF]
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The compound described by Ba5SiO4Br6 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(2), one Br(1), one Br(4), two equivalent Br(2), and two equivalent Br(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent Br(2), two equivalent Br(3), and two equivalent Br(4) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), one O(2), one Br(1), one Br(4), two equivalent Br(2), and three equivalent Br(3) atoms. Si(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Si(1) atom to form distorted OBa3Si trigonal pyramids that share corners with four equivalent Br(2)Ba5 trigonal bipyramids, edges with two equivalent Br(4)Ba6 octahedra,  an edgeedge with one Br(2)Ba5 trigonal bipyramid, and  an edgeedge with one O(1)Ba3Si trigonal pyramid. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(1), and one Si(1) atom. There are four inequivalent Br sites. In the first Br site, Br(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ba(3) atoms to form BrBa6 octahedra that share corners with two equivalent Br(4)Ba6 octahedra, corners with six equivalent Br(2)Ba5 trigonal bipyramids, edges with four equivalent O(1)Ba3Si trigonal pyramids, and faces with two equivalent Br(2)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. In the second Br site, Br(1) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1) and two equivalent Ba(3) atoms. In the third Br site, Br(2) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent Ba(3) atoms to form distorted BrBa5 trigonal bipyramids that share corners with three equivalent Br(4)Ba6 octahedra,  a cornercorner with one Br(2)Ba5 trigonal bipyramid, corners with four equivalent O(1)Ba3Si trigonal pyramids, edges with two equivalent Br(2)Ba5 trigonal bipyramids,  an edgeedge with one O(1)Ba3Si trigonal pyramid, and  a faceface with one Br(4)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 40-68°. In the fourth Br site, Br(3) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), and three equivalent Ba(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Si(Br3O2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.225
_cell_length_b   9.225
_cell_length_c   12.172
_cell_angle_alpha   82.049
_cell_angle_beta   82.049
_cell_angle_gamma   114.436
_symmetry_Int_Tables_number   1
_cell_volume   911.819
_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  0.566  0.324  0.983  1.0
  Ba  Ba1  1  0.790  0.210  0.250  1.0
  Ba  Ba2  1  0.912  0.758  0.136  1.0
  Ba  Ba3  1  0.088  0.242  0.864  1.0
  Ba  Ba4  1  0.324  0.566  0.483  1.0
  Ba  Ba5  1  0.242  0.088  0.364  1.0
  Ba  Ba6  1  0.210  0.790  0.750  1.0
  Ba  Ba7  1  0.434  0.676  0.017  1.0
  Ba  Ba8  1  0.758  0.912  0.636  1.0
  Ba  Ba9  1  0.676  0.434  0.517  1.0
  Si  Si10  1  0.575  0.425  0.250  1.0
  Si  Si11  1  0.425  0.575  0.750  1.0
  Br  Br12  1  0.756  0.244  0.750  1.0
  Br  Br13  1  0.720  0.018  0.049  1.0
  Br  Br14  1  0.848  0.783  0.867  1.0
  Br  Br15  1  0.783  0.848  0.367  1.0
  Br  Br16  1  0.982  0.280  0.451  1.0
  Br  Br17  1  0.280  0.982  0.951  1.0
  Br  Br18  1  0.152  0.217  0.133  1.0
  Br  Br19  1  0.244  0.756  0.250  1.0
  Br  Br20  1  0.500  0.000  0.500  1.0
  Br  Br21  1  0.018  0.720  0.549  1.0
  Br  Br22  1  0.217  0.152  0.633  1.0
  Br  Br23  1  0.000  0.500  0.000  1.0
  O  O24  1  0.244  0.524  0.715  1.0
  O  O25  1  0.555  0.596  0.634  1.0
  O  O26  1  0.524  0.244  0.215  1.0
  O  O27  1  0.596  0.555  0.134  1.0
  O  O28  1  0.445  0.404  0.366  1.0
  O  O29  1  0.756  0.476  0.285  1.0
  O  O30  1  0.404  0.445  0.866  1.0
  O  O31  1  0.476  0.756  0.785  1.0
[/CIF]
.