The structure described by Ba5B3CNO9 crystallizes in the orthorhombic C222_1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent N(1), one O(4), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one C(1), two equivalent N(1), one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(5) atoms. C(1) is bonded in a single-bond geometry to two equivalent Ba(3) and one N(1) atom. N(1) is bonded in a single-bond geometry to two equivalent Ba(1), four equivalent Ba(3), and one C(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(4), and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(4), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), two equivalent Ba(3), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5B3CNO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.181
_cell_length_b   9.181
_cell_length_c   8.095
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.602
_symmetry_Int_Tables_number   1
_cell_volume   642.853
_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  0.741  0.741  0.500  1.0
  Ba  Ba1  1  0.259  0.259  0.000  1.0
  Ba  Ba2  1  0.138  0.862  0.750  1.0
  Ba  Ba3  1  0.235  0.493  0.565  1.0
  Ba  Ba4  1  0.855  0.145  0.750  1.0
  Ba  Ba5  1  0.862  0.138  0.250  1.0
  Ba  Ba6  1  0.145  0.855  0.250  1.0
  Ba  Ba7  1  0.507  0.765  0.935  1.0
  Ba  Ba8  1  0.765  0.507  0.065  1.0
  Ba  Ba9  1  0.493  0.235  0.435  1.0
  B  B10  1  0.095  0.515  0.968  1.0
  B  B11  1  0.127  0.127  0.500  1.0
  B  B12  1  0.873  0.873  0.000  1.0
  B  B13  1  0.515  0.095  0.032  1.0
  B  B14  1  0.485  0.905  0.532  1.0
  B  B15  1  0.905  0.485  0.468  1.0
  C  C16  1  0.384  0.616  0.250  1.0
  C  C17  1  0.616  0.384  0.750  1.0
  N  N18  1  0.463  0.537  0.250  1.0
  N  N19  1  0.537  0.463  0.750  1.0
  O  O20  1  0.992  0.368  0.011  1.0
  O  O21  1  0.368  0.992  0.989  1.0
  O  O22  1  0.062  0.648  0.008  1.0
  O  O23  1  0.770  0.473  0.382  1.0
  O  O24  1  0.995  0.995  0.500  1.0
  O  O25  1  0.352  0.938  0.492  1.0
  O  O26  1  0.230  0.527  0.882  1.0
  O  O27  1  0.473  0.770  0.618  1.0
  O  O28  1  0.808  0.809  0.151  1.0
  O  O29  1  0.192  0.191  0.651  1.0
  O  O30  1  0.005  0.005  0.000  1.0
  O  O31  1  0.648  0.062  0.992  1.0
  O  O32  1  0.008  0.632  0.511  1.0
  O  O33  1  0.632  0.008  0.489  1.0
  O  O34  1  0.809  0.808  0.849  1.0
  O  O35  1  0.938  0.352  0.508  1.0
  O  O36  1  0.191  0.192  0.349  1.0
  O  O37  1  0.527  0.230  0.118  1.0
[/CIF]
.
The structure described by Ba5B3CNO9 crystallizes in the orthorhombic C222_1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent N(1), one O(4), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one C(1), two equivalent N(1), one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(5) atoms. C(1) is bonded in a single-bond geometry to two equivalent Ba(3) and one N(1) atom. N(1) is bonded in a single-bond geometry to two equivalent Ba(1), four equivalent Ba(3), and one C(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(4), and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(4), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), two equivalent Ba(3), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5B3CNO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.181
_cell_length_b   9.181
_cell_length_c   8.095
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.602
_symmetry_Int_Tables_number   1
_cell_volume   642.853
_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  0.741  0.741  0.500  1.0
  Ba  Ba1  1  0.259  0.259  0.000  1.0
  Ba  Ba2  1  0.138  0.862  0.750  1.0
  Ba  Ba3  1  0.235  0.493  0.565  1.0
  Ba  Ba4  1  0.855  0.145  0.750  1.0
  Ba  Ba5  1  0.862  0.138  0.250  1.0
  Ba  Ba6  1  0.145  0.855  0.250  1.0
  Ba  Ba7  1  0.507  0.765  0.935  1.0
  Ba  Ba8  1  0.765  0.507  0.065  1.0
  Ba  Ba9  1  0.493  0.235  0.435  1.0
  B  B10  1  0.095  0.515  0.968  1.0
  B  B11  1  0.127  0.127  0.500  1.0
  B  B12  1  0.873  0.873  0.000  1.0
  B  B13  1  0.515  0.095  0.032  1.0
  B  B14  1  0.485  0.905  0.532  1.0
  B  B15  1  0.905  0.485  0.468  1.0
  C  C16  1  0.384  0.616  0.250  1.0
  C  C17  1  0.616  0.384  0.750  1.0
  N  N18  1  0.463  0.537  0.250  1.0
  N  N19  1  0.537  0.463  0.750  1.0
  O  O20  1  0.992  0.368  0.011  1.0
  O  O21  1  0.368  0.992  0.989  1.0
  O  O22  1  0.062  0.648  0.008  1.0
  O  O23  1  0.770  0.473  0.382  1.0
  O  O24  1  0.995  0.995  0.500  1.0
  O  O25  1  0.352  0.938  0.492  1.0
  O  O26  1  0.230  0.527  0.882  1.0
  O  O27  1  0.473  0.770  0.618  1.0
  O  O28  1  0.808  0.809  0.151  1.0
  O  O29  1  0.192  0.191  0.651  1.0
  O  O30  1  0.005  0.005  0.000  1.0
  O  O31  1  0.648  0.062  0.992  1.0
  O  O32  1  0.008  0.632  0.511  1.0
  O  O33  1  0.632  0.008  0.489  1.0
  O  O34  1  0.809  0.808  0.849  1.0
  O  O35  1  0.938  0.352  0.508  1.0
  O  O36  1  0.191  0.192  0.349  1.0
  O  O37  1  0.527  0.230  0.118  1.0
[/CIF]
.