The material structure described by CaBSiO4(OH) crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. B(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form BO4 tetrahedra that share corners with three equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with three equivalent B(1)O4 tetrahedra. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to two equivalent Ca(1), one B(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Si(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one B(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1), one B(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_CaSiBHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.703
_cell_length_b   4.902
_cell_length_c   9.717
_cell_angle_alpha   89.780
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   366.946
_cell_formula_units_Z   4
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  0.897  0.009  0.337  1.0
  Ca  Ca1  1  0.103  0.991  0.663  1.0
  Ca  Ca2  1  0.603  0.009  0.837  1.0
  Ca  Ca3  1  0.397  0.991  0.163  1.0
  Si  Si4  1  0.264  0.468  0.916  1.0
  Si  Si5  1  0.236  0.468  0.416  1.0
  Si  Si6  1  0.764  0.532  0.584  1.0
  Si  Si7  1  0.736  0.532  0.084  1.0
  B  B8  1  0.091  0.567  0.160  1.0
  B  B9  1  0.909  0.433  0.840  1.0
  B  B10  1  0.591  0.433  0.340  1.0
  B  B11  1  0.409  0.567  0.660  1.0
  H  H12  1  0.957  0.807  0.924  1.0
  H  H13  1  0.457  0.193  0.576  1.0
  H  H14  1  0.043  0.193  0.076  1.0
  H  H15  1  0.543  0.807  0.424  1.0
  O  O16  1  0.088  0.261  0.164  1.0
  O  O17  1  0.101  0.238  0.463  1.0
  O  O18  1  0.700  0.331  0.457  1.0
  O  O19  1  0.086  0.315  0.854  1.0
  O  O20  1  0.412  0.261  0.664  1.0
  O  O21  1  0.666  0.327  0.210  1.0
  O  O22  1  0.399  0.238  0.963  1.0
  O  O23  1  0.586  0.685  0.646  1.0
  O  O24  1  0.912  0.739  0.836  1.0
  O  O25  1  0.601  0.762  0.037  1.0
  O  O26  1  0.914  0.685  0.146  1.0
  O  O27  1  0.166  0.673  0.290  1.0
  O  O28  1  0.899  0.762  0.537  1.0
  O  O29  1  0.414  0.315  0.354  1.0
  O  O30  1  0.200  0.669  0.043  1.0
  O  O31  1  0.588  0.739  0.336  1.0
  O  O32  1  0.300  0.669  0.543  1.0
  O  O33  1  0.800  0.331  0.957  1.0
  O  O34  1  0.834  0.327  0.710  1.0
  O  O35  1  0.334  0.673  0.790  1.0
[/CIF]
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The material structure described by CaBSiO4(OH) crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. B(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form BO4 tetrahedra that share corners with three equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with three equivalent B(1)O4 tetrahedra. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to two equivalent Ca(1), one B(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Si(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one B(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1), one B(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_CaSiBHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.703
_cell_length_b   4.902
_cell_length_c   9.717
_cell_angle_alpha   89.780
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   366.946
_cell_formula_units_Z   4
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  0.897  0.009  0.337  1.0
  Ca  Ca1  1  0.103  0.991  0.663  1.0
  Ca  Ca2  1  0.603  0.009  0.837  1.0
  Ca  Ca3  1  0.397  0.991  0.163  1.0
  Si  Si4  1  0.264  0.468  0.916  1.0
  Si  Si5  1  0.236  0.468  0.416  1.0
  Si  Si6  1  0.764  0.532  0.584  1.0
  Si  Si7  1  0.736  0.532  0.084  1.0
  B  B8  1  0.091  0.567  0.160  1.0
  B  B9  1  0.909  0.433  0.840  1.0
  B  B10  1  0.591  0.433  0.340  1.0
  B  B11  1  0.409  0.567  0.660  1.0
  H  H12  1  0.957  0.807  0.924  1.0
  H  H13  1  0.457  0.193  0.576  1.0
  H  H14  1  0.043  0.193  0.076  1.0
  H  H15  1  0.543  0.807  0.424  1.0
  O  O16  1  0.088  0.261  0.164  1.0
  O  O17  1  0.101  0.238  0.463  1.0
  O  O18  1  0.700  0.331  0.457  1.0
  O  O19  1  0.086  0.315  0.854  1.0
  O  O20  1  0.412  0.261  0.664  1.0
  O  O21  1  0.666  0.327  0.210  1.0
  O  O22  1  0.399  0.238  0.963  1.0
  O  O23  1  0.586  0.685  0.646  1.0
  O  O24  1  0.912  0.739  0.836  1.0
  O  O25  1  0.601  0.762  0.037  1.0
  O  O26  1  0.914  0.685  0.146  1.0
  O  O27  1  0.166  0.673  0.290  1.0
  O  O28  1  0.899  0.762  0.537  1.0
  O  O29  1  0.414  0.315  0.354  1.0
  O  O30  1  0.200  0.669  0.043  1.0
  O  O31  1  0.588  0.739  0.336  1.0
  O  O32  1  0.300  0.669  0.543  1.0
  O  O33  1  0.800  0.331  0.957  1.0
  O  O34  1  0.834  0.327  0.710  1.0
  O  O35  1  0.334  0.673  0.790  1.0
[/CIF]
.