The material structure described by CaCoAsHO5 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(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Co(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Co(1)O6 octahedra. As(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form AsO4 tetrahedra that share corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-59°. H(1) is bonded in a single-bond geometry to one O(1) and one O(4) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Co(1), and one As(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Co(1), and one H(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Co(1), and one As(1) atom. In the fourth O site, O(3) is bonded to one Ca(1), two equivalent Co(1), and one As(1) atom to form distorted corner-sharing OCaCo2As trigonal pyramids. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one As(1), and one H(1) atom. is represented by the CIF file [CIF]
data_CaCoAsHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.004
_cell_length_b   7.590
_cell_length_c   9.084
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   413.982
_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  0.523  0.628  0.327  1.0
  Ca  Ca1  1  0.023  0.872  0.673  1.0
  Ca  Ca2  1  0.477  0.128  0.173  1.0
  Ca  Ca3  1  0.977  0.372  0.827  1.0
  Co  Co4  1  0.244  0.741  0.006  1.0
  Co  Co5  1  0.744  0.759  0.994  1.0
  Co  Co6  1  0.756  0.241  0.494  1.0
  Co  Co7  1  0.256  0.259  0.506  1.0
  As  As8  1  0.483  0.623  0.677  1.0
  As  As9  1  0.983  0.877  0.323  1.0
  As  As10  1  0.517  0.123  0.823  1.0
  As  As11  1  0.017  0.377  0.177  1.0
  H  H12  1  0.517  0.489  0.021  1.0
  H  H13  1  0.017  0.011  0.979  1.0
  H  H14  1  0.483  0.989  0.479  1.0
  H  H15  1  0.983  0.511  0.521  1.0
  O  O16  1  0.505  0.604  0.072  1.0
  O  O17  1  0.005  0.896  0.928  1.0
  O  O18  1  0.495  0.104  0.428  1.0
  O  O19  1  0.995  0.396  0.572  1.0
  O  O20  1  0.254  0.607  0.793  1.0
  O  O21  1  0.754  0.893  0.207  1.0
  O  O22  1  0.746  0.107  0.707  1.0
  O  O23  1  0.246  0.393  0.293  1.0
  O  O24  1  0.509  0.446  0.556  1.0
  O  O25  1  0.009  0.054  0.444  1.0
  O  O26  1  0.491  0.946  0.944  1.0
  O  O27  1  0.991  0.554  0.056  1.0
  O  O28  1  0.910  0.708  0.440  1.0
  O  O29  1  0.410  0.792  0.560  1.0
  O  O30  1  0.090  0.208  0.060  1.0
  O  O31  1  0.590  0.292  0.940  1.0
  O  O32  1  0.767  0.350  0.270  1.0
  O  O33  1  0.267  0.150  0.730  1.0
  O  O34  1  0.233  0.850  0.230  1.0
  O  O35  1  0.733  0.650  0.770  1.0
[/CIF]
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The material structure described by CaCoAsHO5 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(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Co(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Co(1)O6 octahedra. As(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form AsO4 tetrahedra that share corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-59°. H(1) is bonded in a single-bond geometry to one O(1) and one O(4) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Co(1), and one As(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Co(1), and one H(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Co(1), and one As(1) atom. In the fourth O site, O(3) is bonded to one Ca(1), two equivalent Co(1), and one As(1) atom to form distorted corner-sharing OCaCo2As trigonal pyramids. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one As(1), and one H(1) atom. is represented by the CIF file [CIF]
data_CaCoAsHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.004
_cell_length_b   7.590
_cell_length_c   9.084
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   413.982
_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  0.523  0.628  0.327  1.0
  Ca  Ca1  1  0.023  0.872  0.673  1.0
  Ca  Ca2  1  0.477  0.128  0.173  1.0
  Ca  Ca3  1  0.977  0.372  0.827  1.0
  Co  Co4  1  0.244  0.741  0.006  1.0
  Co  Co5  1  0.744  0.759  0.994  1.0
  Co  Co6  1  0.756  0.241  0.494  1.0
  Co  Co7  1  0.256  0.259  0.506  1.0
  As  As8  1  0.483  0.623  0.677  1.0
  As  As9  1  0.983  0.877  0.323  1.0
  As  As10  1  0.517  0.123  0.823  1.0
  As  As11  1  0.017  0.377  0.177  1.0
  H  H12  1  0.517  0.489  0.021  1.0
  H  H13  1  0.017  0.011  0.979  1.0
  H  H14  1  0.483  0.989  0.479  1.0
  H  H15  1  0.983  0.511  0.521  1.0
  O  O16  1  0.505  0.604  0.072  1.0
  O  O17  1  0.005  0.896  0.928  1.0
  O  O18  1  0.495  0.104  0.428  1.0
  O  O19  1  0.995  0.396  0.572  1.0
  O  O20  1  0.254  0.607  0.793  1.0
  O  O21  1  0.754  0.893  0.207  1.0
  O  O22  1  0.746  0.107  0.707  1.0
  O  O23  1  0.246  0.393  0.293  1.0
  O  O24  1  0.509  0.446  0.556  1.0
  O  O25  1  0.009  0.054  0.444  1.0
  O  O26  1  0.491  0.946  0.944  1.0
  O  O27  1  0.991  0.554  0.056  1.0
  O  O28  1  0.910  0.708  0.440  1.0
  O  O29  1  0.410  0.792  0.560  1.0
  O  O30  1  0.090  0.208  0.060  1.0
  O  O31  1  0.590  0.292  0.940  1.0
  O  O32  1  0.767  0.350  0.270  1.0
  O  O33  1  0.267  0.150  0.730  1.0
  O  O34  1  0.233  0.850  0.230  1.0
  O  O35  1  0.733  0.650  0.770  1.0
[/CIF]
.