The material structure described by CaAsH5O6 crystallizes in the monoclinic Cc space group. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(4) atoms to form distorted CaO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent As(1)O4 tetrahedra, and  an edgeedge with one As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. As(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form AsO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and  an edgeedge with one Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-76°. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one O(2) atom. In the third H site, H(3) is bonded in a distorted bent 150 degrees geometry to one O(1) and one O(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(2) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one O(3) and one O(6) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a water-like geometry to one As(1) and one H(3) atom. In the second O site, O(6) is bonded in a 1-coordinate geometry to one Ca(1), one As(1), and one H(5) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one H(1), one H(2), and one H(3) atom. In the fourth O site, O(2) is bonded in a distorted water-like geometry to one Ca(1), one H(2), and one H(4) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one As(1), and one H(5) atom. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one As(1) atom. is represented by the CIF card [CIF]
data_CaAsH5O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.186
_cell_length_b   9.186
_cell_length_c   6.155
_cell_angle_alpha   83.838
_cell_angle_beta   83.838
_cell_angle_gamma   140.318
_symmetry_Int_Tables_number   1
_cell_volume   314.659
_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  0.457  0.112  0.879  1.0
  Ca  Ca1  1  0.112  0.457  0.379  1.0
  As  As2  1  0.870  0.510  0.084  1.0
  As  As3  1  0.510  0.870  0.584  1.0
  H  H4  1  0.266  0.094  0.367  1.0
  H  H5  1  0.203  0.171  0.700  1.0
  H  H6  1  0.351  0.499  0.714  1.0
  H  H7  1  0.899  0.047  0.240  1.0
  H  H8  1  0.171  0.203  0.200  1.0
  H  H9  1  0.499  0.351  0.214  1.0
  H  H10  1  0.001  0.635  0.695  1.0
  H  H11  1  0.094  0.266  0.867  1.0
  H  H12  1  0.635  0.001  0.195  1.0
  H  H13  1  0.047  0.899  0.740  1.0
  O  O14  1  0.333  0.188  0.205  1.0
  O  O15  1  0.213  0.068  0.696  1.0
  O  O16  1  0.709  0.228  0.093  1.0
  O  O17  1  0.696  0.157  0.588  1.0
  O  O18  1  0.068  0.213  0.196  1.0
  O  O19  1  0.743  0.539  0.257  1.0
  O  O20  1  0.869  0.587  0.798  1.0
  O  O21  1  0.188  0.333  0.705  1.0
  O  O22  1  0.228  0.709  0.593  1.0
  O  O23  1  0.587  0.869  0.298  1.0
  O  O24  1  0.157  0.696  0.088  1.0
  O  O25  1  0.539  0.743  0.757  1.0
[/CIF]
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The material structure described by CaAsH5O6 crystallizes in the monoclinic Cc space group. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(4) atoms to form distorted CaO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent As(1)O4 tetrahedra, and  an edgeedge with one As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. As(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form AsO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and  an edgeedge with one Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-76°. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one O(2) atom. In the third H site, H(3) is bonded in a distorted bent 150 degrees geometry to one O(1) and one O(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(2) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one O(3) and one O(6) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a water-like geometry to one As(1) and one H(3) atom. In the second O site, O(6) is bonded in a 1-coordinate geometry to one Ca(1), one As(1), and one H(5) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one H(1), one H(2), and one H(3) atom. In the fourth O site, O(2) is bonded in a distorted water-like geometry to one Ca(1), one H(2), and one H(4) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one As(1), and one H(5) atom. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one As(1) atom. is represented by the CIF card [CIF]
data_CaAsH5O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.186
_cell_length_b   9.186
_cell_length_c   6.155
_cell_angle_alpha   83.838
_cell_angle_beta   83.838
_cell_angle_gamma   140.318
_symmetry_Int_Tables_number   1
_cell_volume   314.659
_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  0.457  0.112  0.879  1.0
  Ca  Ca1  1  0.112  0.457  0.379  1.0
  As  As2  1  0.870  0.510  0.084  1.0
  As  As3  1  0.510  0.870  0.584  1.0
  H  H4  1  0.266  0.094  0.367  1.0
  H  H5  1  0.203  0.171  0.700  1.0
  H  H6  1  0.351  0.499  0.714  1.0
  H  H7  1  0.899  0.047  0.240  1.0
  H  H8  1  0.171  0.203  0.200  1.0
  H  H9  1  0.499  0.351  0.214  1.0
  H  H10  1  0.001  0.635  0.695  1.0
  H  H11  1  0.094  0.266  0.867  1.0
  H  H12  1  0.635  0.001  0.195  1.0
  H  H13  1  0.047  0.899  0.740  1.0
  O  O14  1  0.333  0.188  0.205  1.0
  O  O15  1  0.213  0.068  0.696  1.0
  O  O16  1  0.709  0.228  0.093  1.0
  O  O17  1  0.696  0.157  0.588  1.0
  O  O18  1  0.068  0.213  0.196  1.0
  O  O19  1  0.743  0.539  0.257  1.0
  O  O20  1  0.869  0.587  0.798  1.0
  O  O21  1  0.188  0.333  0.705  1.0
  O  O22  1  0.228  0.709  0.593  1.0
  O  O23  1  0.587  0.869  0.298  1.0
  O  O24  1  0.157  0.696  0.088  1.0
  O  O25  1  0.539  0.743  0.757  1.0
[/CIF]
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