The crystal structure described by Ba2B6H4O13 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(12), one O(13), one O(2), one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(2), one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. There are six inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. In the third B site, B(3) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded to one O(11), one O(7), one O(8), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(10), one O(8), and one O(9) atom. In the sixth B site, B(6) is bonded to one O(10), one O(11), one O(12), and one O(13) atom to form corner-sharing BO4 tetrahedra. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(13) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(12) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ba(1), one B(1), and one H(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(2), one B(1), and one B(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(2), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(2), one B(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ba(2), one B(2), and one B(3) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one B(3), and one H(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(3), and one B(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(2), one B(4), and one B(5) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one B(4), and one B(5) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Ba(2), one B(5), and one B(6) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one B(4), and one B(6) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one B(6), and one H(4) atom. In the thirteenth O site, O(13) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one B(6), and one H(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2B6H4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.738
_cell_length_b   6.825
_cell_length_c   8.486
_cell_angle_alpha   79.331
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   497.350
_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  0.567  0.193  0.717  1.0
  Ba  Ba1  1  0.067  0.807  0.283  1.0
  Ba  Ba2  1  0.428  0.247  0.236  1.0
  Ba  Ba3  1  0.928  0.753  0.764  1.0
  B  B4  1  0.273  0.458  0.548  1.0
  B  B5  1  0.773  0.542  0.452  1.0
  B  B6  1  0.497  0.646  0.409  1.0
  B  B7  1  0.997  0.354  0.591  1.0
  B  B8  1  0.703  0.906  0.366  1.0
  B  B9  1  0.203  0.094  0.634  1.0
  B  B10  1  0.713  0.928  0.057  1.0
  B  B11  1  0.213  0.072  0.943  1.0
  B  B12  1  0.933  0.141  0.947  1.0
  B  B13  1  0.433  0.859  0.053  1.0
  B  B14  1  0.104  0.368  0.037  1.0
  B  B15  1  0.604  0.632  0.963  1.0
  H  H16  1  0.298  0.441  0.792  1.0
  H  H17  1  0.798  0.559  0.208  1.0
  H  H18  1  0.765  0.188  0.391  1.0
  H  H19  1  0.265  0.812  0.609  1.0
  H  H20  1  0.018  0.324  0.262  1.0
  H  H21  1  0.518  0.676  0.738  1.0
  H  H22  1  0.229  0.623  0.008  1.0
  H  H23  1  0.729  0.377  0.992  1.0
  O  O24  1  0.345  0.513  0.692  1.0
  O  O25  1  0.845  0.487  0.308  1.0
  O  O26  1  0.296  0.250  0.535  1.0
  O  O27  1  0.796  0.750  0.465  1.0
  O  O28  1  0.344  0.592  0.409  1.0
  O  O29  1  0.844  0.408  0.591  1.0
  O  O30  1  0.605  0.498  0.452  1.0
  O  O31  1  0.105  0.502  0.548  1.0
  O  O32  1  0.540  0.839  0.361  1.0
  O  O33  1  0.040  0.161  0.639  1.0
  O  O34  1  0.695  0.085  0.441  1.0
  O  O35  1  0.195  0.915  0.559  1.0
  O  O36  1  0.773  0.962  0.207  1.0
  O  O37  1  0.273  0.038  0.793  1.0
  O  O38  1  0.552  0.991  0.034  1.0
  O  O39  1  0.052  0.009  0.966  1.0
  O  O40  1  0.793  0.063  0.921  1.0
  O  O41  1  0.293  0.937  0.079  1.0
  O  O42  1  0.953  0.337  0.959  1.0
  O  O43  1  0.453  0.663  0.041  1.0
  O  O44  1  0.230  0.282  0.961  1.0
  O  O45  1  0.730  0.718  0.039  1.0
  O  O46  1  0.122  0.584  0.019  1.0
  O  O47  1  0.622  0.416  0.981  1.0
  O  O48  1  0.101  0.267  0.208  1.0
  O  O49  1  0.601  0.733  0.792  1.0
[/CIF]
.
The crystal structure described by Ba2B6H4O13 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(12), one O(13), one O(2), one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(2), one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. There are six inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. In the third B site, B(3) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded to one O(11), one O(7), one O(8), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(10), one O(8), and one O(9) atom. In the sixth B site, B(6) is bonded to one O(10), one O(11), one O(12), and one O(13) atom to form corner-sharing BO4 tetrahedra. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(13) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(12) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ba(1), one B(1), and one H(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(2), one B(1), and one B(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(2), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(2), one B(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ba(2), one B(2), and one B(3) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one B(3), and one H(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(3), and one B(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(2), one B(4), and one B(5) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one B(4), and one B(5) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Ba(2), one B(5), and one B(6) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one B(4), and one B(6) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one B(6), and one H(4) atom. In the thirteenth O site, O(13) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one B(6), and one H(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2B6H4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.738
_cell_length_b   6.825
_cell_length_c   8.486
_cell_angle_alpha   79.331
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   497.350
_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  0.567  0.193  0.717  1.0
  Ba  Ba1  1  0.067  0.807  0.283  1.0
  Ba  Ba2  1  0.428  0.247  0.236  1.0
  Ba  Ba3  1  0.928  0.753  0.764  1.0
  B  B4  1  0.273  0.458  0.548  1.0
  B  B5  1  0.773  0.542  0.452  1.0
  B  B6  1  0.497  0.646  0.409  1.0
  B  B7  1  0.997  0.354  0.591  1.0
  B  B8  1  0.703  0.906  0.366  1.0
  B  B9  1  0.203  0.094  0.634  1.0
  B  B10  1  0.713  0.928  0.057  1.0
  B  B11  1  0.213  0.072  0.943  1.0
  B  B12  1  0.933  0.141  0.947  1.0
  B  B13  1  0.433  0.859  0.053  1.0
  B  B14  1  0.104  0.368  0.037  1.0
  B  B15  1  0.604  0.632  0.963  1.0
  H  H16  1  0.298  0.441  0.792  1.0
  H  H17  1  0.798  0.559  0.208  1.0
  H  H18  1  0.765  0.188  0.391  1.0
  H  H19  1  0.265  0.812  0.609  1.0
  H  H20  1  0.018  0.324  0.262  1.0
  H  H21  1  0.518  0.676  0.738  1.0
  H  H22  1  0.229  0.623  0.008  1.0
  H  H23  1  0.729  0.377  0.992  1.0
  O  O24  1  0.345  0.513  0.692  1.0
  O  O25  1  0.845  0.487  0.308  1.0
  O  O26  1  0.296  0.250  0.535  1.0
  O  O27  1  0.796  0.750  0.465  1.0
  O  O28  1  0.344  0.592  0.409  1.0
  O  O29  1  0.844  0.408  0.591  1.0
  O  O30  1  0.605  0.498  0.452  1.0
  O  O31  1  0.105  0.502  0.548  1.0
  O  O32  1  0.540  0.839  0.361  1.0
  O  O33  1  0.040  0.161  0.639  1.0
  O  O34  1  0.695  0.085  0.441  1.0
  O  O35  1  0.195  0.915  0.559  1.0
  O  O36  1  0.773  0.962  0.207  1.0
  O  O37  1  0.273  0.038  0.793  1.0
  O  O38  1  0.552  0.991  0.034  1.0
  O  O39  1  0.052  0.009  0.966  1.0
  O  O40  1  0.793  0.063  0.921  1.0
  O  O41  1  0.293  0.937  0.079  1.0
  O  O42  1  0.953  0.337  0.959  1.0
  O  O43  1  0.453  0.663  0.041  1.0
  O  O44  1  0.230  0.282  0.961  1.0
  O  O45  1  0.730  0.718  0.039  1.0
  O  O46  1  0.122  0.584  0.019  1.0
  O  O47  1  0.622  0.416  0.981  1.0
  O  O48  1  0.101  0.267  0.208  1.0
  O  O49  1  0.601  0.733  0.792  1.0
[/CIF]
.