The material described by CsBaSiHO4 crystallizes in the monoclinic P2_1 space group. Cs(1) is bonded in a 11-coordinate geometry to two equivalent H(1), two equivalent O(1), two equivalent O(2), two equivalent O(4), and three equivalent O(3) atoms. Ba(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted BaO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Ba(1)O6 octahedra. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with six equivalent Ba(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-53°. H(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Ba(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Cs(1), two equivalent Ba(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1), one Ba(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one Ba(1), one Si(1), and one H(1) atom. is represented by the CIF card [CIF]
data_CsBaSiHO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.343
_cell_length_b   6.121
_cell_length_c   6.124
_cell_angle_alpha   61.752
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.474
_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
  Cs  Cs0  1  0.230  0.364  0.277  1.0
  Cs  Cs1  1  0.730  0.636  0.723  1.0
  Ba  Ba2  1  0.483  0.017  0.990  1.0
  Ba  Ba3  1  0.983  0.983  0.010  1.0
  Si  Si4  1  0.246  0.692  0.616  1.0
  Si  Si5  1  0.746  0.308  0.384  1.0
  H  H6  1  0.013  0.517  0.539  1.0
  H  H7  1  0.513  0.483  0.461  1.0
  O  O8  1  0.237  0.846  0.774  1.0
  O  O9  1  0.737  0.154  0.226  1.0
  O  O10  1  0.241  0.874  0.315  1.0
  O  O11  1  0.741  0.126  0.685  1.0
  O  O12  1  0.394  0.491  0.697  1.0
  O  O13  1  0.894  0.509  0.303  1.0
  O  O14  1  0.074  0.509  0.685  1.0
  O  O15  1  0.574  0.491  0.315  1.0
[/CIF]
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The material described by CsBaSiHO4 crystallizes in the monoclinic P2_1 space group. Cs(1) is bonded in a 11-coordinate geometry to two equivalent H(1), two equivalent O(1), two equivalent O(2), two equivalent O(4), and three equivalent O(3) atoms. Ba(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted BaO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Ba(1)O6 octahedra. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with six equivalent Ba(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-53°. H(1) is bonded in a single-bond geometry to two equivalent Cs(1) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Ba(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Cs(1), two equivalent Ba(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1), one Ba(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one Ba(1), one Si(1), and one H(1) atom. is represented by the CIF card [CIF]
data_CsBaSiHO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.343
_cell_length_b   6.121
_cell_length_c   6.124
_cell_angle_alpha   61.752
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.474
_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
  Cs  Cs0  1  0.230  0.364  0.277  1.0
  Cs  Cs1  1  0.730  0.636  0.723  1.0
  Ba  Ba2  1  0.483  0.017  0.990  1.0
  Ba  Ba3  1  0.983  0.983  0.010  1.0
  Si  Si4  1  0.246  0.692  0.616  1.0
  Si  Si5  1  0.746  0.308  0.384  1.0
  H  H6  1  0.013  0.517  0.539  1.0
  H  H7  1  0.513  0.483  0.461  1.0
  O  O8  1  0.237  0.846  0.774  1.0
  O  O9  1  0.737  0.154  0.226  1.0
  O  O10  1  0.241  0.874  0.315  1.0
  O  O11  1  0.741  0.126  0.685  1.0
  O  O12  1  0.394  0.491  0.697  1.0
  O  O13  1  0.894  0.509  0.303  1.0
  O  O14  1  0.074  0.509  0.685  1.0
  O  O15  1  0.574  0.491  0.315  1.0
[/CIF]
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