The compound described by Cs2H2P2O7 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(3), and four equivalent O(2) atoms. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing PO4 tetrahedra. H(1) is bonded in a linear geometry to one O(1) and one O(3) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one P(1), and one H(1) atom. In the second O site, O(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1) and two equivalent P(1) atoms. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one P(1), and one H(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2P2H2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.086
_cell_length_b   6.086
_cell_length_c   11.521
_cell_angle_alpha   89.775
_cell_angle_beta   89.775
_cell_angle_gamma   96.939
_symmetry_Int_Tables_number   1
_cell_volume   423.625
_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  0.721  0.268  0.021  1.0
  Cs  Cs1  1  0.732  0.279  0.479  1.0
  Cs  Cs2  1  0.279  0.732  0.979  1.0
  Cs  Cs3  1  0.268  0.721  0.521  1.0
  P  P4  1  0.200  0.171  0.263  1.0
  P  P5  1  0.829  0.800  0.237  1.0
  P  P6  1  0.800  0.829  0.737  1.0
  P  P7  1  0.171  0.200  0.763  1.0
  H  H8  1  0.508  0.109  0.737  1.0
  H  H9  1  0.891  0.492  0.763  1.0
  H  H10  1  0.492  0.891  0.263  1.0
  H  H11  1  0.109  0.508  0.237  1.0
  O  O12  1  0.395  0.193  0.693  1.0
  O  O13  1  0.807  0.605  0.807  1.0
  O  O14  1  0.605  0.807  0.307  1.0
  O  O15  1  0.193  0.395  0.193  1.0
  O  O16  1  0.757  0.791  0.609  1.0
  O  O17  1  0.209  0.243  0.891  1.0
  O  O18  1  0.243  0.209  0.391  1.0
  O  O19  1  0.791  0.757  0.109  1.0
  O  O20  1  0.032  0.349  0.696  1.0
  O  O21  1  0.651  0.968  0.804  1.0
  O  O22  1  0.968  0.651  0.304  1.0
  O  O23  1  0.349  0.032  0.196  1.0
  O  O24  1  0.059  0.941  0.750  1.0
  O  O25  1  0.941  0.059  0.250  1.0
[/CIF]
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The compound described by Cs2H2P2O7 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(3), and four equivalent O(2) atoms. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing PO4 tetrahedra. H(1) is bonded in a linear geometry to one O(1) and one O(3) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one P(1), and one H(1) atom. In the second O site, O(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1) and two equivalent P(1) atoms. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one P(1), and one H(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2P2H2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.086
_cell_length_b   6.086
_cell_length_c   11.521
_cell_angle_alpha   89.775
_cell_angle_beta   89.775
_cell_angle_gamma   96.939
_symmetry_Int_Tables_number   1
_cell_volume   423.625
_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  0.721  0.268  0.021  1.0
  Cs  Cs1  1  0.732  0.279  0.479  1.0
  Cs  Cs2  1  0.279  0.732  0.979  1.0
  Cs  Cs3  1  0.268  0.721  0.521  1.0
  P  P4  1  0.200  0.171  0.263  1.0
  P  P5  1  0.829  0.800  0.237  1.0
  P  P6  1  0.800  0.829  0.737  1.0
  P  P7  1  0.171  0.200  0.763  1.0
  H  H8  1  0.508  0.109  0.737  1.0
  H  H9  1  0.891  0.492  0.763  1.0
  H  H10  1  0.492  0.891  0.263  1.0
  H  H11  1  0.109  0.508  0.237  1.0
  O  O12  1  0.395  0.193  0.693  1.0
  O  O13  1  0.807  0.605  0.807  1.0
  O  O14  1  0.605  0.807  0.307  1.0
  O  O15  1  0.193  0.395  0.193  1.0
  O  O16  1  0.757  0.791  0.609  1.0
  O  O17  1  0.209  0.243  0.891  1.0
  O  O18  1  0.243  0.209  0.391  1.0
  O  O19  1  0.791  0.757  0.109  1.0
  O  O20  1  0.032  0.349  0.696  1.0
  O  O21  1  0.651  0.968  0.804  1.0
  O  O22  1  0.968  0.651  0.304  1.0
  O  O23  1  0.349  0.032  0.196  1.0
  O  O24  1  0.059  0.941  0.750  1.0
  O  O25  1  0.941  0.059  0.250  1.0
[/CIF]
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