The material structure described by BaB4(SbO6)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the second Sb site, Sb(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one Sb(2) atom. In the second O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one B(1), and one Sb(1) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the fourth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(2), and one Sb(2) atom. In the fifth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(1), one B(2), and one Sb(1) atom. In the sixth O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Sb(1), and one Sb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaB4(SbO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.947
_cell_length_b   6.947
_cell_length_c   11.273
_cell_angle_alpha   83.501
_cell_angle_beta   83.501
_cell_angle_gamma   118.929
_symmetry_Int_Tables_number   1
_cell_volume   464.208
_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  0.034  0.966  0.250  1.0
  Ba  Ba1  1  0.966  0.034  0.750  1.0
  B  B2  1  0.356  0.410  0.392  1.0
  B  B3  1  0.590  0.644  0.108  1.0
  B  B4  1  0.644  0.590  0.608  1.0
  B  B5  1  0.410  0.356  0.892  1.0
  B  B6  1  0.476  0.819  0.380  1.0
  B  B7  1  0.181  0.524  0.120  1.0
  B  B8  1  0.524  0.181  0.620  1.0
  B  B9  1  0.819  0.476  0.880  1.0
  Sb  Sb10  1  0.693  0.307  0.250  1.0
  Sb  Sb11  1  0.307  0.693  0.750  1.0
  Sb  Sb12  1  0.000  0.500  0.500  1.0
  Sb  Sb13  1  0.500  0.000  0.000  1.0
  O  O14  1  0.879  0.514  0.350  1.0
  O  O15  1  0.486  0.121  0.150  1.0
  O  O16  1  0.121  0.486  0.650  1.0
  O  O17  1  0.514  0.879  0.850  1.0
  O  O18  1  0.131  0.319  0.439  1.0
  O  O19  1  0.681  0.869  0.061  1.0
  O  O20  1  0.869  0.681  0.561  1.0
  O  O21  1  0.319  0.131  0.939  1.0
  O  O22  1  0.414  0.260  0.355  1.0
  O  O23  1  0.740  0.586  0.145  1.0
  O  O24  1  0.586  0.740  0.645  1.0
  O  O25  1  0.260  0.414  0.855  1.0
  O  O26  1  0.515  0.638  0.377  1.0
  O  O27  1  0.362  0.485  0.123  1.0
  O  O28  1  0.485  0.362  0.623  1.0
  O  O29  1  0.638  0.515  0.877  1.0
  O  O30  1  0.268  0.791  0.412  1.0
  O  O31  1  0.209  0.732  0.088  1.0
  O  O32  1  0.732  0.209  0.588  1.0
  O  O33  1  0.791  0.268  0.912  1.0
  O  O34  1  0.667  0.027  0.343  1.0
  O  O35  1  0.973  0.333  0.157  1.0
  O  O36  1  0.333  0.973  0.657  1.0
  O  O37  1  0.027  0.667  0.843  1.0
[/CIF]
.
The material structure described by BaB4(SbO6)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the second Sb site, Sb(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one Sb(2) atom. In the second O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one B(1), and one Sb(1) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the fourth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(2), and one Sb(2) atom. In the fifth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(1), one B(2), and one Sb(1) atom. In the sixth O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Sb(1), and one Sb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaB4(SbO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.947
_cell_length_b   6.947
_cell_length_c   11.273
_cell_angle_alpha   83.501
_cell_angle_beta   83.501
_cell_angle_gamma   118.929
_symmetry_Int_Tables_number   1
_cell_volume   464.208
_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  0.034  0.966  0.250  1.0
  Ba  Ba1  1  0.966  0.034  0.750  1.0
  B  B2  1  0.356  0.410  0.392  1.0
  B  B3  1  0.590  0.644  0.108  1.0
  B  B4  1  0.644  0.590  0.608  1.0
  B  B5  1  0.410  0.356  0.892  1.0
  B  B6  1  0.476  0.819  0.380  1.0
  B  B7  1  0.181  0.524  0.120  1.0
  B  B8  1  0.524  0.181  0.620  1.0
  B  B9  1  0.819  0.476  0.880  1.0
  Sb  Sb10  1  0.693  0.307  0.250  1.0
  Sb  Sb11  1  0.307  0.693  0.750  1.0
  Sb  Sb12  1  0.000  0.500  0.500  1.0
  Sb  Sb13  1  0.500  0.000  0.000  1.0
  O  O14  1  0.879  0.514  0.350  1.0
  O  O15  1  0.486  0.121  0.150  1.0
  O  O16  1  0.121  0.486  0.650  1.0
  O  O17  1  0.514  0.879  0.850  1.0
  O  O18  1  0.131  0.319  0.439  1.0
  O  O19  1  0.681  0.869  0.061  1.0
  O  O20  1  0.869  0.681  0.561  1.0
  O  O21  1  0.319  0.131  0.939  1.0
  O  O22  1  0.414  0.260  0.355  1.0
  O  O23  1  0.740  0.586  0.145  1.0
  O  O24  1  0.586  0.740  0.645  1.0
  O  O25  1  0.260  0.414  0.855  1.0
  O  O26  1  0.515  0.638  0.377  1.0
  O  O27  1  0.362  0.485  0.123  1.0
  O  O28  1  0.485  0.362  0.623  1.0
  O  O29  1  0.638  0.515  0.877  1.0
  O  O30  1  0.268  0.791  0.412  1.0
  O  O31  1  0.209  0.732  0.088  1.0
  O  O32  1  0.732  0.209  0.588  1.0
  O  O33  1  0.791  0.268  0.912  1.0
  O  O34  1  0.667  0.027  0.343  1.0
  O  O35  1  0.973  0.333  0.157  1.0
  O  O36  1  0.333  0.973  0.657  1.0
  O  O37  1  0.027  0.667  0.843  1.0
[/CIF]
.