The material described by Ca2B5H3O11 crystallizes in the monoclinic Cc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 10-coordinate geometry to one H(3), one O(10), one O(11), 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 Ca site, Ca(2) is bonded in a 11-coordinate geometry to one H(1), one H(3), one O(1), one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(9) atom. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(10), and one O(6) atom. In the second B site, B(2) is bonded to one O(1), one O(4), one O(5), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to one O(10), one O(3), one O(4), 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(7), one O(8), and one O(9) atom. In the fifth B site, B(5) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form corner-sharing BO4 tetrahedra. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Ca(2) and one O(2) atom. In the second H site, H(2) is bonded in a linear geometry to one O(11) and one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Ca(1), one Ca(2), and one O(11) atom. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ca(2), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ca(1), one Ca(2), one B(3), and one B(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Ca(2), one B(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ca(2), one B(2), and one B(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ca(1), one Ca(2), one B(1), and one B(5) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(4), and one B(5) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(3), and one B(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ca(1), one Ca(2), one B(2), and one B(4) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ca(1), one Ca(2), one B(1), and one B(3) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Ca(1), one Ca(2), one H(2), and one H(3) atom. is represented by the CIF card [CIF]
data_Ca2B5H3O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.377
_cell_length_b   6.377
_cell_length_c   11.863
_cell_angle_alpha   97.319
_cell_angle_beta   99.268
_cell_angle_gamma   117.608
_symmetry_Int_Tables_number   1
_cell_volume   410.481
_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
  Ca  Ca0  1  0.546  0.644  0.386  1.0
  Ca  Ca1  1  0.242  0.841  0.886  1.0
  Ca  Ca2  1  0.724  0.546  0.089  1.0
  Ca  Ca3  1  0.043  0.365  0.589  1.0
  B  B4  1  0.134  0.448  0.100  1.0
  B  B5  1  0.152  0.966  0.600  1.0
  B  B6  1  0.838  0.011  0.063  1.0
  B  B7  1  0.552  0.225  0.563  1.0
  B  B8  1  0.430  0.896  0.132  1.0
  B  B9  1  0.736  0.702  0.632  1.0
  B  B10  1  0.761  0.851  0.841  1.0
  B  B11  1  0.489  0.080  0.341  1.0
  B  B12  1  0.266  0.172  0.181  1.0
  B  B13  1  0.509  0.916  0.681  1.0
  H  H14  1  0.961  0.826  0.294  1.0
  H  H15  1  0.968  0.333  0.794  1.0
  H  H16  1  1.000  0.584  0.357  1.0
  H  H17  1  0.273  0.358  0.857  1.0
  H  H18  1  0.222  0.692  0.475  1.0
  H  H19  1  0.282  0.252  0.975  1.0
  O  O20  1  0.896  0.263  0.056  1.0
  O  O21  1  0.293  0.160  0.556  1.0
  O  O22  1  0.852  0.656  0.295  1.0
  O  O23  1  0.139  0.443  0.795  1.0
  O  O24  1  0.399  0.099  0.108  1.0
  O  O25  1  0.509  0.710  0.608  1.0
  O  O26  1  0.583  0.855  0.063  1.0
  O  O27  1  0.708  0.480  0.563  1.0
  O  O28  1  0.006  0.011  0.162  1.0
  O  O29  1  0.651  0.156  0.662  1.0
  O  O30  1  0.317  0.417  0.160  1.0
  O  O31  1  0.242  0.842  0.660  1.0
  O  O32  1  0.592  0.923  0.809  1.0
  O  O33  1  0.385  0.217  0.309  1.0
  O  O34  1  0.510  0.919  0.260  1.0
  O  O35  1  0.841  0.750  0.760  1.0
  O  O36  1  0.873  0.884  0.955  1.0
  O  O37  1  0.571  0.082  0.455  1.0
  O  O38  1  0.177  0.671  0.082  1.0
  O  O39  1  0.911  0.905  0.582  1.0
  O  O40  1  0.127  0.544  0.413  1.0
  O  O41  1  0.369  0.286  0.913  1.0
[/CIF]
.
The material described by Ca2B5H3O11 crystallizes in the monoclinic Cc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 10-coordinate geometry to one H(3), one O(10), one O(11), 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 Ca site, Ca(2) is bonded in a 11-coordinate geometry to one H(1), one H(3), one O(1), one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(9) atom. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(10), and one O(6) atom. In the second B site, B(2) is bonded to one O(1), one O(4), one O(5), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to one O(10), one O(3), one O(4), 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(7), one O(8), and one O(9) atom. In the fifth B site, B(5) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form corner-sharing BO4 tetrahedra. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Ca(2) and one O(2) atom. In the second H site, H(2) is bonded in a linear geometry to one O(11) and one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Ca(1), one Ca(2), and one O(11) atom. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ca(2), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ca(1), one Ca(2), one B(3), and one B(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Ca(2), one B(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ca(2), one B(2), and one B(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ca(1), one Ca(2), one B(1), and one B(5) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(4), and one B(5) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(3), and one B(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ca(1), one Ca(2), one B(2), and one B(4) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ca(1), one Ca(2), one B(1), and one B(3) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Ca(1), one Ca(2), one H(2), and one H(3) atom. is represented by the CIF card [CIF]
data_Ca2B5H3O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.377
_cell_length_b   6.377
_cell_length_c   11.863
_cell_angle_alpha   97.319
_cell_angle_beta   99.268
_cell_angle_gamma   117.608
_symmetry_Int_Tables_number   1
_cell_volume   410.481
_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
  Ca  Ca0  1  0.546  0.644  0.386  1.0
  Ca  Ca1  1  0.242  0.841  0.886  1.0
  Ca  Ca2  1  0.724  0.546  0.089  1.0
  Ca  Ca3  1  0.043  0.365  0.589  1.0
  B  B4  1  0.134  0.448  0.100  1.0
  B  B5  1  0.152  0.966  0.600  1.0
  B  B6  1  0.838  0.011  0.063  1.0
  B  B7  1  0.552  0.225  0.563  1.0
  B  B8  1  0.430  0.896  0.132  1.0
  B  B9  1  0.736  0.702  0.632  1.0
  B  B10  1  0.761  0.851  0.841  1.0
  B  B11  1  0.489  0.080  0.341  1.0
  B  B12  1  0.266  0.172  0.181  1.0
  B  B13  1  0.509  0.916  0.681  1.0
  H  H14  1  0.961  0.826  0.294  1.0
  H  H15  1  0.968  0.333  0.794  1.0
  H  H16  1  1.000  0.584  0.357  1.0
  H  H17  1  0.273  0.358  0.857  1.0
  H  H18  1  0.222  0.692  0.475  1.0
  H  H19  1  0.282  0.252  0.975  1.0
  O  O20  1  0.896  0.263  0.056  1.0
  O  O21  1  0.293  0.160  0.556  1.0
  O  O22  1  0.852  0.656  0.295  1.0
  O  O23  1  0.139  0.443  0.795  1.0
  O  O24  1  0.399  0.099  0.108  1.0
  O  O25  1  0.509  0.710  0.608  1.0
  O  O26  1  0.583  0.855  0.063  1.0
  O  O27  1  0.708  0.480  0.563  1.0
  O  O28  1  0.006  0.011  0.162  1.0
  O  O29  1  0.651  0.156  0.662  1.0
  O  O30  1  0.317  0.417  0.160  1.0
  O  O31  1  0.242  0.842  0.660  1.0
  O  O32  1  0.592  0.923  0.809  1.0
  O  O33  1  0.385  0.217  0.309  1.0
  O  O34  1  0.510  0.919  0.260  1.0
  O  O35  1  0.841  0.750  0.760  1.0
  O  O36  1  0.873  0.884  0.955  1.0
  O  O37  1  0.571  0.082  0.455  1.0
  O  O38  1  0.177  0.671  0.082  1.0
  O  O39  1  0.911  0.905  0.582  1.0
  O  O40  1  0.127  0.544  0.413  1.0
  O  O41  1  0.369  0.286  0.913  1.0
[/CIF]
.