The material described by CsSi2HO5 crystallizes in the orthorhombic P2_12_12_1 space group. Cs(1) is bonded in a 11-coordinate geometry to two equivalent H(1), one O(1), one O(2), one O(3), three equivalent O(4), and three equivalent O(5) atoms. There are two 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(1), one O(2), one O(3), and one O(5) atom to form corner-sharing SiO4 tetrahedra. H(1) is bonded in a linear geometry to two equivalent Cs(1), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 120 degrees geometry to three equivalent Cs(1), one Si(2), and one H(1) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Cs(1), one Si(1), and one Si(2) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Si(1), and one Si(2) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Si(1), and one Si(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to three equivalent Cs(1), one Si(1), and one H(1) atom. is represented by the CIF card [CIF]
data_CsSi2HO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.046
_cell_length_b   9.074
_cell_length_c   13.204
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   604.678
_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
  Cs  Cs0  1  0.567  0.246  0.810  1.0
  Cs  Cs1  1  0.067  0.254  0.190  1.0
  Cs  Cs2  1  0.433  0.746  0.690  1.0
  Cs  Cs3  1  0.933  0.754  0.310  1.0
  Si  Si4  1  0.030  0.576  0.935  1.0
  Si  Si5  1  0.530  0.924  0.065  1.0
  Si  Si6  1  0.970  0.076  0.565  1.0
  Si  Si7  1  0.470  0.424  0.435  1.0
  Si  Si8  1  0.969  0.429  0.571  1.0
  Si  Si9  1  0.469  0.071  0.429  1.0
  Si  Si10  1  0.031  0.929  0.929  1.0
  Si  Si11  1  0.531  0.571  0.071  1.0
  H  H12  1  0.013  0.499  0.763  1.0
  H  H13  1  0.513  0.001  0.237  1.0
  H  H14  1  0.987  0.999  0.737  1.0
  H  H15  1  0.487  0.501  0.263  1.0
  O  O16  1  0.949  0.251  0.596  1.0
  O  O17  1  0.449  0.249  0.404  1.0
  O  O18  1  0.051  0.751  0.904  1.0
  O  O19  1  0.551  0.749  0.096  1.0
  O  O20  1  0.729  0.537  0.974  1.0
  O  O21  1  0.229  0.963  0.026  1.0
  O  O22  1  0.271  0.037  0.526  1.0
  O  O23  1  0.771  0.463  0.474  1.0
  O  O24  1  0.270  0.465  0.529  1.0
  O  O25  1  0.770  0.035  0.471  1.0
  O  O26  1  0.730  0.965  0.971  1.0
  O  O27  1  0.230  0.535  0.029  1.0
  O  O28  1  0.105  0.478  0.836  1.0
  O  O29  1  0.605  0.022  0.164  1.0
  O  O30  1  0.895  0.978  0.664  1.0
  O  O31  1  0.395  0.522  0.336  1.0
  O  O32  1  0.903  0.524  0.670  1.0
  O  O33  1  0.403  0.976  0.330  1.0
  O  O34  1  0.097  0.024  0.830  1.0
  O  O35  1  0.597  0.476  0.170  1.0
[/CIF]
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The material described by CsSi2HO5 crystallizes in the orthorhombic P2_12_12_1 space group. Cs(1) is bonded in a 11-coordinate geometry to two equivalent H(1), one O(1), one O(2), one O(3), three equivalent O(4), and three equivalent O(5) atoms. There are two 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(1), one O(2), one O(3), and one O(5) atom to form corner-sharing SiO4 tetrahedra. H(1) is bonded in a linear geometry to two equivalent Cs(1), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 120 degrees geometry to three equivalent Cs(1), one Si(2), and one H(1) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Cs(1), one Si(1), and one Si(2) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Si(1), and one Si(2) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Si(1), and one Si(2) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to three equivalent Cs(1), one Si(1), and one H(1) atom. is represented by the CIF card [CIF]
data_CsSi2HO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.046
_cell_length_b   9.074
_cell_length_c   13.204
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   604.678
_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
  Cs  Cs0  1  0.567  0.246  0.810  1.0
  Cs  Cs1  1  0.067  0.254  0.190  1.0
  Cs  Cs2  1  0.433  0.746  0.690  1.0
  Cs  Cs3  1  0.933  0.754  0.310  1.0
  Si  Si4  1  0.030  0.576  0.935  1.0
  Si  Si5  1  0.530  0.924  0.065  1.0
  Si  Si6  1  0.970  0.076  0.565  1.0
  Si  Si7  1  0.470  0.424  0.435  1.0
  Si  Si8  1  0.969  0.429  0.571  1.0
  Si  Si9  1  0.469  0.071  0.429  1.0
  Si  Si10  1  0.031  0.929  0.929  1.0
  Si  Si11  1  0.531  0.571  0.071  1.0
  H  H12  1  0.013  0.499  0.763  1.0
  H  H13  1  0.513  0.001  0.237  1.0
  H  H14  1  0.987  0.999  0.737  1.0
  H  H15  1  0.487  0.501  0.263  1.0
  O  O16  1  0.949  0.251  0.596  1.0
  O  O17  1  0.449  0.249  0.404  1.0
  O  O18  1  0.051  0.751  0.904  1.0
  O  O19  1  0.551  0.749  0.096  1.0
  O  O20  1  0.729  0.537  0.974  1.0
  O  O21  1  0.229  0.963  0.026  1.0
  O  O22  1  0.271  0.037  0.526  1.0
  O  O23  1  0.771  0.463  0.474  1.0
  O  O24  1  0.270  0.465  0.529  1.0
  O  O25  1  0.770  0.035  0.471  1.0
  O  O26  1  0.730  0.965  0.971  1.0
  O  O27  1  0.230  0.535  0.029  1.0
  O  O28  1  0.105  0.478  0.836  1.0
  O  O29  1  0.605  0.022  0.164  1.0
  O  O30  1  0.895  0.978  0.664  1.0
  O  O31  1  0.395  0.522  0.336  1.0
  O  O32  1  0.903  0.524  0.670  1.0
  O  O33  1  0.403  0.976  0.330  1.0
  O  O34  1  0.097  0.024  0.830  1.0
  O  O35  1  0.597  0.476  0.170  1.0
[/CIF]
.