The compound described by Ba3B6H2O13 crystallizes in the monoclinic Pc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(2), one O(5), one O(6), one O(8), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to one H(1), one O(1), one O(10), one O(11), one O(12), one O(13), one O(2), one O(3), one O(4), 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(3), one O(4), one O(5), and one O(7) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(10), one O(11), one O(4), and one O(8) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(13), one O(5), and one O(9) atom. In the fifth B site, B(5) is bonded to one O(1), one O(2), one O(3), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(6) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Ba(3) and one O(10) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(11) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(3), one B(5), and one B(6) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Ba(3), one B(3), and one B(5) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(3), one B(1), and one B(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(3), one B(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one B(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one B(3), and one B(6) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Ba(3), one B(2), and one B(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Ba(3), one B(4), and one B(5) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Ba(1), one Ba(3), one B(2), and one H(1) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Ba(2), one Ba(3), one B(2), and one H(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one B(6) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one B(4) atom. is represented by the CIF card [CIF]
data_Ba3B6H2O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.106
_cell_length_b   7.037
_cell_length_c   11.494
_cell_angle_alpha   89.036
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   574.756
_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  0.767  0.741  0.495  1.0
  Ba  Ba1  1  0.233  0.741  0.995  1.0
  Ba  Ba2  1  0.851  0.364  0.202  1.0
  Ba  Ba3  1  0.149  0.364  0.702  1.0
  Ba  Ba4  1  0.247  0.057  0.378  1.0
  Ba  Ba5  1  0.753  0.057  0.878  1.0
  B  B6  1  0.501  0.709  0.233  1.0
  B  B7  1  0.499  0.709  0.733  1.0
  B  B8  1  0.257  0.550  0.366  1.0
  B  B9  1  0.743  0.550  0.866  1.0
  B  B10  1  0.352  0.383  0.176  1.0
  B  B11  1  0.648  0.383  0.676  1.0
  B  B12  1  0.810  0.867  0.175  1.0
  B  B13  1  0.190  0.867  0.675  1.0
  B  B14  1  0.503  0.050  0.135  1.0
  B  B15  1  0.497  0.050  0.635  1.0
  B  B16  1  0.743  0.194  0.494  1.0
  B  B17  1  0.257  0.194  0.994  1.0
  H  H18  1  0.059  0.732  0.291  1.0
  H  H19  1  0.941  0.732  0.791  1.0
  H  H20  1  0.613  0.478  0.017  1.0
  H  H21  1  0.387  0.478  0.517  1.0
  O  O22  1  0.581  0.079  0.515  1.0
  O  O23  1  0.419  0.079  0.015  1.0
  O  O24  1  0.477  0.221  0.204  1.0
  O  O25  1  0.523  0.221  0.704  1.0
  O  O26  1  0.414  0.886  0.191  1.0
  O  O27  1  0.586  0.886  0.691  1.0
  O  O28  1  0.432  0.658  0.350  1.0
  O  O29  1  0.568  0.658  0.850  1.0
  O  O30  1  0.710  0.733  0.243  1.0
  O  O31  1  0.290  0.733  0.743  1.0
  O  O32  1  0.772  0.345  0.571  1.0
  O  O33  1  0.228  0.345  0.071  1.0
  O  O34  1  0.534  0.553  0.649  1.0
  O  O35  1  0.466  0.553  0.149  1.0
  O  O36  1  0.220  0.415  0.271  1.0
  O  O37  1  0.780  0.415  0.771  1.0
  O  O38  1  0.710  0.014  0.117  1.0
  O  O39  1  0.290  0.014  0.617  1.0
  O  O40  1  0.088  0.680  0.372  1.0
  O  O41  1  0.912  0.680  0.872  1.0
  O  O42  1  0.729  0.440  0.978  1.0
  O  O43  1  0.271  0.440  0.478  1.0
  O  O44  1  0.861  0.155  0.407  1.0
  O  O45  1  0.139  0.155  0.907  1.0
  O  O46  1  0.999  0.855  0.167  1.0
  O  O47  1  0.001  0.855  0.667  1.0
[/CIF]
.
The compound described by Ba3B6H2O13 crystallizes in the monoclinic Pc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(2), one O(5), one O(6), one O(8), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to one H(1), one O(1), one O(10), one O(11), one O(12), one O(13), one O(2), one O(3), one O(4), 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(3), one O(4), one O(5), and one O(7) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(10), one O(11), one O(4), and one O(8) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(13), one O(5), and one O(9) atom. In the fifth B site, B(5) is bonded to one O(1), one O(2), one O(3), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(6) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Ba(3) and one O(10) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(11) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(3), one B(5), and one B(6) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Ba(3), one B(3), and one B(5) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(3), one B(1), and one B(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(3), one B(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one B(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one B(3), and one B(6) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Ba(3), one B(2), and one B(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Ba(3), one B(4), and one B(5) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Ba(1), one Ba(3), one B(2), and one H(1) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Ba(2), one Ba(3), one B(2), and one H(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one B(6) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one B(4) atom. is represented by the CIF card [CIF]
data_Ba3B6H2O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.106
_cell_length_b   7.037
_cell_length_c   11.494
_cell_angle_alpha   89.036
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   574.756
_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  0.767  0.741  0.495  1.0
  Ba  Ba1  1  0.233  0.741  0.995  1.0
  Ba  Ba2  1  0.851  0.364  0.202  1.0
  Ba  Ba3  1  0.149  0.364  0.702  1.0
  Ba  Ba4  1  0.247  0.057  0.378  1.0
  Ba  Ba5  1  0.753  0.057  0.878  1.0
  B  B6  1  0.501  0.709  0.233  1.0
  B  B7  1  0.499  0.709  0.733  1.0
  B  B8  1  0.257  0.550  0.366  1.0
  B  B9  1  0.743  0.550  0.866  1.0
  B  B10  1  0.352  0.383  0.176  1.0
  B  B11  1  0.648  0.383  0.676  1.0
  B  B12  1  0.810  0.867  0.175  1.0
  B  B13  1  0.190  0.867  0.675  1.0
  B  B14  1  0.503  0.050  0.135  1.0
  B  B15  1  0.497  0.050  0.635  1.0
  B  B16  1  0.743  0.194  0.494  1.0
  B  B17  1  0.257  0.194  0.994  1.0
  H  H18  1  0.059  0.732  0.291  1.0
  H  H19  1  0.941  0.732  0.791  1.0
  H  H20  1  0.613  0.478  0.017  1.0
  H  H21  1  0.387  0.478  0.517  1.0
  O  O22  1  0.581  0.079  0.515  1.0
  O  O23  1  0.419  0.079  0.015  1.0
  O  O24  1  0.477  0.221  0.204  1.0
  O  O25  1  0.523  0.221  0.704  1.0
  O  O26  1  0.414  0.886  0.191  1.0
  O  O27  1  0.586  0.886  0.691  1.0
  O  O28  1  0.432  0.658  0.350  1.0
  O  O29  1  0.568  0.658  0.850  1.0
  O  O30  1  0.710  0.733  0.243  1.0
  O  O31  1  0.290  0.733  0.743  1.0
  O  O32  1  0.772  0.345  0.571  1.0
  O  O33  1  0.228  0.345  0.071  1.0
  O  O34  1  0.534  0.553  0.649  1.0
  O  O35  1  0.466  0.553  0.149  1.0
  O  O36  1  0.220  0.415  0.271  1.0
  O  O37  1  0.780  0.415  0.771  1.0
  O  O38  1  0.710  0.014  0.117  1.0
  O  O39  1  0.290  0.014  0.617  1.0
  O  O40  1  0.088  0.680  0.372  1.0
  O  O41  1  0.912  0.680  0.872  1.0
  O  O42  1  0.729  0.440  0.978  1.0
  O  O43  1  0.271  0.440  0.478  1.0
  O  O44  1  0.861  0.155  0.407  1.0
  O  O45  1  0.139  0.155  0.907  1.0
  O  O46  1  0.999  0.855  0.167  1.0
  O  O47  1  0.001  0.855  0.667  1.0
[/CIF]
.