The material described by Ba2Zr6BCl17 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent Cl(2) and four equivalent Cl(3) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one B(1), one Cl(4), and four equivalent Cl(3) atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra are not tilted. In the second Zr site, Zr(2) is bonded to one B(1), one Cl(2), two equivalent Cl(1), and two equivalent Cl(3) atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded in an octahedral geometry to two equivalent Zr(1) and four equivalent Zr(2) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted L-shaped geometry to two equivalent Zr(2) atoms. In the second Cl site, Cl(2) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one Zr(2) atom. In the third Cl site, Cl(3) is bonded in a 2-coordinate geometry to one Ba(1), one Zr(1), and one Zr(2) atom. In the fourth Cl site, Cl(4) is bonded in a linear geometry to two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Zr6BCl17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.740
_cell_length_b   9.740
_cell_length_c   9.740
_cell_angle_alpha   105.297
_cell_angle_beta   105.297
_cell_angle_gamma   118.188
_symmetry_Int_Tables_number   1
_cell_volume   698.681
_cell_formula_units_Z   1
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  0.250  0.750  0.500  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  Zr  Zr2  1  0.233  0.233  0.000  1.0
  Zr  Zr3  1  0.767  0.767  0.000  1.0
  Zr  Zr4  1  0.184  0.067  0.251  1.0
  Zr  Zr5  1  0.933  0.184  0.116  1.0
  Zr  Zr6  1  0.816  0.933  0.749  1.0
  Zr  Zr7  1  0.067  0.816  0.884  1.0
  B  B8  1  0.000  0.000  0.000  1.0
  Cl  Cl9  1  0.871  0.722  0.593  1.0
  Cl  Cl10  1  0.278  0.871  0.149  1.0
  Cl  Cl11  1  0.131  0.595  0.726  1.0
  Cl  Cl12  1  0.541  0.670  0.720  1.0
  Cl  Cl13  1  0.869  0.405  0.274  1.0
  Cl  Cl14  1  0.459  0.330  0.280  1.0
  Cl  Cl15  1  0.821  0.541  0.870  1.0
  Cl  Cl16  1  0.405  0.131  0.536  1.0
  Cl  Cl17  1  0.595  0.869  0.464  1.0
  Cl  Cl18  1  0.129  0.278  0.407  1.0
  Cl  Cl19  1  0.330  0.049  0.870  1.0
  Cl  Cl20  1  0.951  0.821  0.280  1.0
  Cl  Cl21  1  0.722  0.129  0.851  1.0
  Cl  Cl22  1  0.500  0.500  0.000  1.0
  Cl  Cl23  1  0.179  0.459  0.130  1.0
  Cl  Cl24  1  0.049  0.179  0.720  1.0
  Cl  Cl25  1  0.670  0.951  0.130  1.0
[/CIF]
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The material described by Ba2Zr6BCl17 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent Cl(2) and four equivalent Cl(3) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one B(1), one Cl(4), and four equivalent Cl(3) atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra are not tilted. In the second Zr site, Zr(2) is bonded to one B(1), one Cl(2), two equivalent Cl(1), and two equivalent Cl(3) atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded in an octahedral geometry to two equivalent Zr(1) and four equivalent Zr(2) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted L-shaped geometry to two equivalent Zr(2) atoms. In the second Cl site, Cl(2) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one Zr(2) atom. In the third Cl site, Cl(3) is bonded in a 2-coordinate geometry to one Ba(1), one Zr(1), and one Zr(2) atom. In the fourth Cl site, Cl(4) is bonded in a linear geometry to two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Zr6BCl17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.740
_cell_length_b   9.740
_cell_length_c   9.740
_cell_angle_alpha   105.297
_cell_angle_beta   105.297
_cell_angle_gamma   118.188
_symmetry_Int_Tables_number   1
_cell_volume   698.681
_cell_formula_units_Z   1
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  0.250  0.750  0.500  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  Zr  Zr2  1  0.233  0.233  0.000  1.0
  Zr  Zr3  1  0.767  0.767  0.000  1.0
  Zr  Zr4  1  0.184  0.067  0.251  1.0
  Zr  Zr5  1  0.933  0.184  0.116  1.0
  Zr  Zr6  1  0.816  0.933  0.749  1.0
  Zr  Zr7  1  0.067  0.816  0.884  1.0
  B  B8  1  0.000  0.000  0.000  1.0
  Cl  Cl9  1  0.871  0.722  0.593  1.0
  Cl  Cl10  1  0.278  0.871  0.149  1.0
  Cl  Cl11  1  0.131  0.595  0.726  1.0
  Cl  Cl12  1  0.541  0.670  0.720  1.0
  Cl  Cl13  1  0.869  0.405  0.274  1.0
  Cl  Cl14  1  0.459  0.330  0.280  1.0
  Cl  Cl15  1  0.821  0.541  0.870  1.0
  Cl  Cl16  1  0.405  0.131  0.536  1.0
  Cl  Cl17  1  0.595  0.869  0.464  1.0
  Cl  Cl18  1  0.129  0.278  0.407  1.0
  Cl  Cl19  1  0.330  0.049  0.870  1.0
  Cl  Cl20  1  0.951  0.821  0.280  1.0
  Cl  Cl21  1  0.722  0.129  0.851  1.0
  Cl  Cl22  1  0.500  0.500  0.000  1.0
  Cl  Cl23  1  0.179  0.459  0.130  1.0
  Cl  Cl24  1  0.049  0.179  0.720  1.0
  Cl  Cl25  1  0.670  0.951  0.130  1.0
[/CIF]
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