The material described by CaNiAsHO5 crystallizes in the orthorhombic P2_12_12_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. H(1) is bonded in a single-bond geometry to one O(2) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Ni(1), and one H(1) atom. In the second O site, O(1) is bonded to one Ca(1), two equivalent Ni(1), and one As(1) atom to form distorted OCaNi2As trigonal pyramids that share corners with two equivalent O(1)CaNi2As trigonal pyramids, corners with three equivalent O(4)Ca2NiAs trigonal pyramids, and  an edgeedge with one O(4)Ca2NiAs trigonal pyramid. In the third O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one As(1), and one H(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ni(1), and one As(1) atom. In the fifth O site, O(4) is bonded to two equivalent Ca(1), one Ni(1), and one As(1) atom to form distorted OCa2NiAs trigonal pyramids that share corners with two equivalent O(4)Ca2NiAs trigonal pyramids, corners with three equivalent O(1)CaNi2As trigonal pyramids, and  an edgeedge with one O(1)CaNi2As trigonal pyramid. is represented by the CIF file [CIF]
data_CaNiAsHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.000
_cell_length_b   7.527
_cell_length_c   9.015
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   407.095
_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
  Ca  Ca0  1  0.475  0.372  0.173  1.0
  Ca  Ca1  1  0.975  0.128  0.827  1.0
  Ca  Ca2  1  0.525  0.872  0.327  1.0
  Ca  Ca3  1  0.025  0.628  0.673  1.0
  Ni  Ni4  1  0.257  0.243  0.504  1.0
  Ni  Ni5  1  0.757  0.257  0.496  1.0
  Ni  Ni6  1  0.743  0.743  0.996  1.0
  Ni  Ni7  1  0.243  0.757  0.004  1.0
  As  As8  1  0.017  0.121  0.180  1.0
  As  As9  1  0.517  0.379  0.820  1.0
  As  As10  1  0.983  0.621  0.320  1.0
  As  As11  1  0.483  0.879  0.680  1.0
  H  H12  1  0.012  0.490  0.982  1.0
  H  H13  1  0.512  0.010  0.018  1.0
  H  H14  1  0.988  0.990  0.518  1.0
  H  H15  1  0.488  0.510  0.482  1.0
  O  O16  1  0.990  0.939  0.060  1.0
  O  O17  1  0.490  0.561  0.940  1.0
  O  O18  1  0.010  0.439  0.440  1.0
  O  O19  1  0.510  0.061  0.560  1.0
  O  O20  1  0.087  0.289  0.059  1.0
  O  O21  1  0.587  0.211  0.941  1.0
  O  O22  1  0.913  0.789  0.441  1.0
  O  O23  1  0.413  0.711  0.559  1.0
  O  O24  1  0.768  0.148  0.274  1.0
  O  O25  1  0.268  0.352  0.726  1.0
  O  O26  1  0.232  0.648  0.226  1.0
  O  O27  1  0.732  0.852  0.774  1.0
  O  O28  1  0.247  0.108  0.295  1.0
  O  O29  1  0.747  0.392  0.705  1.0
  O  O30  1  0.753  0.608  0.205  1.0
  O  O31  1  0.253  0.892  0.795  1.0
  O  O32  1  0.499  0.396  0.427  1.0
  O  O33  1  0.999  0.104  0.573  1.0
  O  O34  1  0.501  0.896  0.073  1.0
  O  O35  1  0.001  0.604  0.927  1.0
[/CIF]
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The material described by CaNiAsHO5 crystallizes in the orthorhombic P2_12_12_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. H(1) is bonded in a single-bond geometry to one O(2) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Ni(1), and one H(1) atom. In the second O site, O(1) is bonded to one Ca(1), two equivalent Ni(1), and one As(1) atom to form distorted OCaNi2As trigonal pyramids that share corners with two equivalent O(1)CaNi2As trigonal pyramids, corners with three equivalent O(4)Ca2NiAs trigonal pyramids, and  an edgeedge with one O(4)Ca2NiAs trigonal pyramid. In the third O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one As(1), and one H(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ni(1), and one As(1) atom. In the fifth O site, O(4) is bonded to two equivalent Ca(1), one Ni(1), and one As(1) atom to form distorted OCa2NiAs trigonal pyramids that share corners with two equivalent O(4)Ca2NiAs trigonal pyramids, corners with three equivalent O(1)CaNi2As trigonal pyramids, and  an edgeedge with one O(1)CaNi2As trigonal pyramid. is represented by the CIF file [CIF]
data_CaNiAsHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.000
_cell_length_b   7.527
_cell_length_c   9.015
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   407.095
_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
  Ca  Ca0  1  0.475  0.372  0.173  1.0
  Ca  Ca1  1  0.975  0.128  0.827  1.0
  Ca  Ca2  1  0.525  0.872  0.327  1.0
  Ca  Ca3  1  0.025  0.628  0.673  1.0
  Ni  Ni4  1  0.257  0.243  0.504  1.0
  Ni  Ni5  1  0.757  0.257  0.496  1.0
  Ni  Ni6  1  0.743  0.743  0.996  1.0
  Ni  Ni7  1  0.243  0.757  0.004  1.0
  As  As8  1  0.017  0.121  0.180  1.0
  As  As9  1  0.517  0.379  0.820  1.0
  As  As10  1  0.983  0.621  0.320  1.0
  As  As11  1  0.483  0.879  0.680  1.0
  H  H12  1  0.012  0.490  0.982  1.0
  H  H13  1  0.512  0.010  0.018  1.0
  H  H14  1  0.988  0.990  0.518  1.0
  H  H15  1  0.488  0.510  0.482  1.0
  O  O16  1  0.990  0.939  0.060  1.0
  O  O17  1  0.490  0.561  0.940  1.0
  O  O18  1  0.010  0.439  0.440  1.0
  O  O19  1  0.510  0.061  0.560  1.0
  O  O20  1  0.087  0.289  0.059  1.0
  O  O21  1  0.587  0.211  0.941  1.0
  O  O22  1  0.913  0.789  0.441  1.0
  O  O23  1  0.413  0.711  0.559  1.0
  O  O24  1  0.768  0.148  0.274  1.0
  O  O25  1  0.268  0.352  0.726  1.0
  O  O26  1  0.232  0.648  0.226  1.0
  O  O27  1  0.732  0.852  0.774  1.0
  O  O28  1  0.247  0.108  0.295  1.0
  O  O29  1  0.747  0.392  0.705  1.0
  O  O30  1  0.753  0.608  0.205  1.0
  O  O31  1  0.253  0.892  0.795  1.0
  O  O32  1  0.499  0.396  0.427  1.0
  O  O33  1  0.999  0.104  0.573  1.0
  O  O34  1  0.501  0.896  0.073  1.0
  O  O35  1  0.001  0.604  0.927  1.0
[/CIF]
.