The compound described by Ca2ZnAs2(H2O5)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Zn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form ZnO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form AsO4 tetrahedra that share corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-60°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(2) and one O(3) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(2) and one O(3) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Zn(1), and one As(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Ca(1), one Zn(1), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one As(1), one H(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one As(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Zn(1), and one As(1) atom. is represented by the CIF file [CIF]
data_Ca2ZnAs2(H2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.678
_cell_length_b   5.955
_cell_length_c   7.130
_cell_angle_alpha   108.607
_cell_angle_beta   97.228
_cell_angle_gamma   109.639
_symmetry_Int_Tables_number   1
_cell_volume   207.728
_cell_formula_units_Z   1
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  0.148  0.294  0.763  1.0
  Ca  Ca1  1  0.852  0.706  0.237  1.0
  Zn  Zn2  1  0.500  0.000  0.000  1.0
  As  As3  1  0.175  0.338  0.248  1.0
  As  As4  1  0.825  0.662  0.752  1.0
  H  H5  1  0.425  0.842  0.305  1.0
  H  H6  1  0.575  0.158  0.695  1.0
  H  H7  1  0.657  0.126  0.396  1.0
  H  H8  1  0.343  0.874  0.604  1.0
  O  O9  1  0.904  0.246  0.050  1.0
  O  O10  1  0.096  0.754  0.950  1.0
  O  O11  1  0.421  0.045  0.728  1.0
  O  O12  1  0.579  0.955  0.272  1.0
  O  O13  1  0.221  0.654  0.386  1.0
  O  O14  1  0.779  0.346  0.614  1.0
  O  O15  1  0.141  0.158  0.393  1.0
  O  O16  1  0.859  0.842  0.607  1.0
  O  O17  1  0.428  0.348  0.132  1.0
  O  O18  1  0.572  0.652  0.868  1.0
[/CIF]
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The compound described by Ca2ZnAs2(H2O5)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Zn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form ZnO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form AsO4 tetrahedra that share corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-60°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(2) and one O(3) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(2) and one O(3) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Zn(1), and one As(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Ca(1), one Zn(1), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one As(1), one H(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one As(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Zn(1), and one As(1) atom. is represented by the CIF file [CIF]
data_Ca2ZnAs2(H2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.678
_cell_length_b   5.955
_cell_length_c   7.130
_cell_angle_alpha   108.607
_cell_angle_beta   97.228
_cell_angle_gamma   109.639
_symmetry_Int_Tables_number   1
_cell_volume   207.728
_cell_formula_units_Z   1
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  0.148  0.294  0.763  1.0
  Ca  Ca1  1  0.852  0.706  0.237  1.0
  Zn  Zn2  1  0.500  0.000  0.000  1.0
  As  As3  1  0.175  0.338  0.248  1.0
  As  As4  1  0.825  0.662  0.752  1.0
  H  H5  1  0.425  0.842  0.305  1.0
  H  H6  1  0.575  0.158  0.695  1.0
  H  H7  1  0.657  0.126  0.396  1.0
  H  H8  1  0.343  0.874  0.604  1.0
  O  O9  1  0.904  0.246  0.050  1.0
  O  O10  1  0.096  0.754  0.950  1.0
  O  O11  1  0.421  0.045  0.728  1.0
  O  O12  1  0.579  0.955  0.272  1.0
  O  O13  1  0.221  0.654  0.386  1.0
  O  O14  1  0.779  0.346  0.614  1.0
  O  O15  1  0.141  0.158  0.393  1.0
  O  O16  1  0.859  0.842  0.607  1.0
  O  O17  1  0.428  0.348  0.132  1.0
  O  O18  1  0.572  0.652  0.868  1.0
[/CIF]
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