The material structure described by Ba2LuB2O6Cl crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent Cl(1) atoms. Lu(1) is bonded to one O(4), two equivalent O(1), and four equivalent O(3) atoms to form distorted edge-sharing LuO7 pentagonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(3) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Lu(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one B(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Lu(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(2), one Lu(1), and one B(1) atom. Cl(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form a mixture of distorted corner and edge-sharing ClBa6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF card [CIF]
data_Ba2LuB2ClO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.312
_cell_length_b   6.425
_cell_length_c   11.384
_cell_angle_alpha   83.991
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   386.370
_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  0.750  0.657  0.079  1.0
  Ba  Ba1  1  0.250  0.343  0.921  1.0
  Ba  Ba2  1  0.750  0.905  0.704  1.0
  Ba  Ba3  1  0.250  0.095  0.296  1.0
  Lu  Lu4  1  0.750  0.653  0.416  1.0
  Lu  Lu5  1  0.250  0.347  0.584  1.0
  B  B6  1  0.750  0.211  0.431  1.0
  B  B7  1  0.250  0.789  0.569  1.0
  B  B8  1  0.250  0.625  0.231  1.0
  B  B9  1  0.750  0.375  0.769  1.0
  Cl  Cl10  1  0.750  0.148  0.089  1.0
  Cl  Cl11  1  0.250  0.852  0.911  1.0
  O  O12  1  0.020  0.709  0.268  1.0
  O  O13  1  0.520  0.291  0.732  1.0
  O  O14  1  0.980  0.291  0.732  1.0
  O  O15  1  0.480  0.709  0.268  1.0
  O  O16  1  0.250  0.482  0.148  1.0
  O  O17  1  0.750  0.518  0.852  1.0
  O  O18  1  0.971  0.330  0.437  1.0
  O  O19  1  0.471  0.670  0.563  1.0
  O  O20  1  0.029  0.670  0.563  1.0
  O  O21  1  0.529  0.330  0.437  1.0
  O  O22  1  0.750  0.004  0.413  1.0
  O  O23  1  0.250  0.996  0.587  1.0
[/CIF]
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The material structure described by Ba2LuB2O6Cl crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent Cl(1) atoms. Lu(1) is bonded to one O(4), two equivalent O(1), and four equivalent O(3) atoms to form distorted edge-sharing LuO7 pentagonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(3) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Lu(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one B(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Lu(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(2), one Lu(1), and one B(1) atom. Cl(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form a mixture of distorted corner and edge-sharing ClBa6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF card [CIF]
data_Ba2LuB2ClO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.312
_cell_length_b   6.425
_cell_length_c   11.384
_cell_angle_alpha   83.991
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   386.370
_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  0.750  0.657  0.079  1.0
  Ba  Ba1  1  0.250  0.343  0.921  1.0
  Ba  Ba2  1  0.750  0.905  0.704  1.0
  Ba  Ba3  1  0.250  0.095  0.296  1.0
  Lu  Lu4  1  0.750  0.653  0.416  1.0
  Lu  Lu5  1  0.250  0.347  0.584  1.0
  B  B6  1  0.750  0.211  0.431  1.0
  B  B7  1  0.250  0.789  0.569  1.0
  B  B8  1  0.250  0.625  0.231  1.0
  B  B9  1  0.750  0.375  0.769  1.0
  Cl  Cl10  1  0.750  0.148  0.089  1.0
  Cl  Cl11  1  0.250  0.852  0.911  1.0
  O  O12  1  0.020  0.709  0.268  1.0
  O  O13  1  0.520  0.291  0.732  1.0
  O  O14  1  0.980  0.291  0.732  1.0
  O  O15  1  0.480  0.709  0.268  1.0
  O  O16  1  0.250  0.482  0.148  1.0
  O  O17  1  0.750  0.518  0.852  1.0
  O  O18  1  0.971  0.330  0.437  1.0
  O  O19  1  0.471  0.670  0.563  1.0
  O  O20  1  0.029  0.670  0.563  1.0
  O  O21  1  0.529  0.330  0.437  1.0
  O  O22  1  0.750  0.004  0.413  1.0
  O  O23  1  0.250  0.996  0.587  1.0
[/CIF]
.