The compound described by Ca3Si3(HO5)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(3), one O(5), one O(6), one O(9), and two equivalent O(10) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(5), one O(9), and two equivalent O(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form corner-sharing SiO4 tetrahedra. In the third Si site, Si(3) is bonded to one O(10), one O(7), one O(8), and one O(9) atom to form corner-sharing SiO4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(6) and one O(8) atom. There are ten inequivalent O sites. In the first O site, O(9) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(3), and one Si(3) atom. In the second O site, O(10) is bonded to one Ca(1), two equivalent Ca(2), and one Si(3) atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), and one Si(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Ca(3), one Si(1), and one H(1) atom. In the fifth O site, O(3) is bonded to one Ca(2), two equivalent Ca(3), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the sixth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Si(1), and one Si(2) atom. In the seventh O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one Si(2) atom. In the eighth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Si(2), and one H(2) atom. In the ninth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Si(2), and one Si(3) atom. In the tenth O site, O(8) is bonded in a 1-coordinate geometry to one Ca(1), one Si(3), and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Si3(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.898
_cell_length_b   7.053
_cell_length_c   9.565
_cell_angle_alpha   95.827
_cell_angle_beta   108.493
_cell_angle_gamma   95.544
_symmetry_Int_Tables_number   1
_cell_volume   434.897
_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  0.823  0.720  0.656  1.0
  Ca  Ca1  1  0.177  0.280  0.344  1.0
  Ca  Ca2  1  0.754  0.905  0.319  1.0
  Ca  Ca3  1  0.246  0.095  0.681  1.0
  Ca  Ca4  1  0.731  0.156  0.991  1.0
  Ca  Ca5  1  0.269  0.844  0.009  1.0
  Si  Si6  1  0.723  0.699  0.950  1.0
  Si  Si7  1  0.277  0.301  0.050  1.0
  Si  Si8  1  0.672  0.373  0.340  1.0
  Si  Si9  1  0.328  0.627  0.660  1.0
  Si  Si10  1  0.733  0.197  0.626  1.0
  Si  Si11  1  0.267  0.803  0.374  1.0
  H  H12  1  0.095  0.468  0.882  1.0
  H  H13  1  0.905  0.532  0.118  1.0
  H  H14  1  0.026  0.399  0.655  1.0
  H  H15  1  0.974  0.601  0.345  1.0
  O  O16  1  0.915  0.806  0.912  1.0
  O  O17  1  0.085  0.194  0.088  1.0
  O  O18  1  0.779  0.501  0.028  1.0
  O  O19  1  0.221  0.499  0.972  1.0
  O  O20  1  0.636  0.845  0.051  1.0
  O  O21  1  0.364  0.155  0.949  1.0
  O  O22  1  0.554  0.613  0.784  1.0
  O  O23  1  0.446  0.387  0.216  1.0
  O  O24  1  0.805  0.231  0.275  1.0
  O  O25  1  0.195  0.769  0.725  1.0
  O  O26  1  0.793  0.591  0.406  1.0
  O  O27  1  0.207  0.409  0.594  1.0
  O  O28  1  0.592  0.277  0.470  1.0
  O  O29  1  0.408  0.723  0.530  1.0
  O  O30  1  0.915  0.391  0.707  1.0
  O  O31  1  0.085  0.609  0.293  1.0
  O  O32  1  0.600  0.146  0.731  1.0
  O  O33  1  0.400  0.854  0.269  1.0
  O  O34  1  0.852  0.023  0.581  1.0
  O  O35  1  0.148  0.977  0.419  1.0
[/CIF]
.
The compound described by Ca3Si3(HO5)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(3), one O(5), one O(6), one O(9), and two equivalent O(10) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(5), one O(9), and two equivalent O(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form corner-sharing SiO4 tetrahedra. In the third Si site, Si(3) is bonded to one O(10), one O(7), one O(8), and one O(9) atom to form corner-sharing SiO4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(6) and one O(8) atom. There are ten inequivalent O sites. In the first O site, O(9) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(3), and one Si(3) atom. In the second O site, O(10) is bonded to one Ca(1), two equivalent Ca(2), and one Si(3) atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), and one Si(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Ca(3), one Si(1), and one H(1) atom. In the fifth O site, O(3) is bonded to one Ca(2), two equivalent Ca(3), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the sixth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Si(1), and one Si(2) atom. In the seventh O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one Si(2) atom. In the eighth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Si(2), and one H(2) atom. In the ninth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Si(2), and one Si(3) atom. In the tenth O site, O(8) is bonded in a 1-coordinate geometry to one Ca(1), one Si(3), and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Si3(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.898
_cell_length_b   7.053
_cell_length_c   9.565
_cell_angle_alpha   95.827
_cell_angle_beta   108.493
_cell_angle_gamma   95.544
_symmetry_Int_Tables_number   1
_cell_volume   434.897
_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  0.823  0.720  0.656  1.0
  Ca  Ca1  1  0.177  0.280  0.344  1.0
  Ca  Ca2  1  0.754  0.905  0.319  1.0
  Ca  Ca3  1  0.246  0.095  0.681  1.0
  Ca  Ca4  1  0.731  0.156  0.991  1.0
  Ca  Ca5  1  0.269  0.844  0.009  1.0
  Si  Si6  1  0.723  0.699  0.950  1.0
  Si  Si7  1  0.277  0.301  0.050  1.0
  Si  Si8  1  0.672  0.373  0.340  1.0
  Si  Si9  1  0.328  0.627  0.660  1.0
  Si  Si10  1  0.733  0.197  0.626  1.0
  Si  Si11  1  0.267  0.803  0.374  1.0
  H  H12  1  0.095  0.468  0.882  1.0
  H  H13  1  0.905  0.532  0.118  1.0
  H  H14  1  0.026  0.399  0.655  1.0
  H  H15  1  0.974  0.601  0.345  1.0
  O  O16  1  0.915  0.806  0.912  1.0
  O  O17  1  0.085  0.194  0.088  1.0
  O  O18  1  0.779  0.501  0.028  1.0
  O  O19  1  0.221  0.499  0.972  1.0
  O  O20  1  0.636  0.845  0.051  1.0
  O  O21  1  0.364  0.155  0.949  1.0
  O  O22  1  0.554  0.613  0.784  1.0
  O  O23  1  0.446  0.387  0.216  1.0
  O  O24  1  0.805  0.231  0.275  1.0
  O  O25  1  0.195  0.769  0.725  1.0
  O  O26  1  0.793  0.591  0.406  1.0
  O  O27  1  0.207  0.409  0.594  1.0
  O  O28  1  0.592  0.277  0.470  1.0
  O  O29  1  0.408  0.723  0.530  1.0
  O  O30  1  0.915  0.391  0.707  1.0
  O  O31  1  0.085  0.609  0.293  1.0
  O  O32  1  0.600  0.146  0.731  1.0
  O  O33  1  0.400  0.854  0.269  1.0
  O  O34  1  0.852  0.023  0.581  1.0
  O  O35  1  0.148  0.977  0.419  1.0
[/CIF]
.