The material described by CaCuAsHO5 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. Cu(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Cu(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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. H(1) is bonded in a distorted 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 Cu(1), and one H(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Cu(1), and one As(1) atom. 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 to two equivalent Ca(1), one Cu(1), and one As(1) atom to form distorted corner-sharing OCa2CuAs trigonal pyramids. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Cu(1), and one As(1) atom. is represented by the CIF card [CIF]
data_CaCuAsHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.888
_cell_length_b   7.433
_cell_length_c   9.493
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   415.397
_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  0.020  0.133  0.679  1.0
  Ca  Ca1  1  0.520  0.367  0.321  1.0
  Ca  Ca2  1  0.980  0.633  0.821  1.0
  Ca  Ca3  1  0.480  0.867  0.179  1.0
  Cu  Cu4  1  0.751  0.753  0.501  1.0
  Cu  Cu5  1  0.251  0.747  0.499  1.0
  Cu  Cu6  1  0.249  0.253  0.999  1.0
  Cu  Cu7  1  0.749  0.247  0.001  1.0
  As  As8  1  0.485  0.381  0.664  1.0
  As  As9  1  0.985  0.119  0.336  1.0
  As  As10  1  0.515  0.881  0.836  1.0
  As  As11  1  0.015  0.619  0.164  1.0
  H  H12  1  0.489  0.009  0.483  1.0
  H  H13  1  0.989  0.491  0.517  1.0
  H  H14  1  0.511  0.509  0.017  1.0
  H  H15  1  0.011  0.991  0.983  1.0
  O  O16  1  0.505  0.562  0.542  1.0
  O  O17  1  0.005  0.938  0.458  1.0
  O  O18  1  0.495  0.062  0.958  1.0
  O  O19  1  0.995  0.438  0.042  1.0
  O  O20  1  0.416  0.207  0.553  1.0
  O  O21  1  0.916  0.293  0.447  1.0
  O  O22  1  0.584  0.707  0.947  1.0
  O  O23  1  0.084  0.793  0.053  1.0
  O  O24  1  0.255  0.399  0.774  1.0
  O  O25  1  0.755  0.101  0.226  1.0
  O  O26  1  0.745  0.899  0.726  1.0
  O  O27  1  0.245  0.601  0.274  1.0
  O  O28  1  0.738  0.363  0.752  1.0
  O  O29  1  0.238  0.137  0.248  1.0
  O  O30  1  0.262  0.863  0.748  1.0
  O  O31  1  0.762  0.637  0.252  1.0
  O  O32  1  0.499  0.890  0.433  1.0
  O  O33  1  0.999  0.610  0.567  1.0
  O  O34  1  0.501  0.390  0.067  1.0
  O  O35  1  0.001  0.110  0.933  1.0
[/CIF]
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The material described by CaCuAsHO5 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. Cu(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Cu(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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. H(1) is bonded in a distorted 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 Cu(1), and one H(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Cu(1), and one As(1) atom. 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 to two equivalent Ca(1), one Cu(1), and one As(1) atom to form distorted corner-sharing OCa2CuAs trigonal pyramids. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Cu(1), and one As(1) atom. is represented by the CIF card [CIF]
data_CaCuAsHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.888
_cell_length_b   7.433
_cell_length_c   9.493
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   415.397
_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  0.020  0.133  0.679  1.0
  Ca  Ca1  1  0.520  0.367  0.321  1.0
  Ca  Ca2  1  0.980  0.633  0.821  1.0
  Ca  Ca3  1  0.480  0.867  0.179  1.0
  Cu  Cu4  1  0.751  0.753  0.501  1.0
  Cu  Cu5  1  0.251  0.747  0.499  1.0
  Cu  Cu6  1  0.249  0.253  0.999  1.0
  Cu  Cu7  1  0.749  0.247  0.001  1.0
  As  As8  1  0.485  0.381  0.664  1.0
  As  As9  1  0.985  0.119  0.336  1.0
  As  As10  1  0.515  0.881  0.836  1.0
  As  As11  1  0.015  0.619  0.164  1.0
  H  H12  1  0.489  0.009  0.483  1.0
  H  H13  1  0.989  0.491  0.517  1.0
  H  H14  1  0.511  0.509  0.017  1.0
  H  H15  1  0.011  0.991  0.983  1.0
  O  O16  1  0.505  0.562  0.542  1.0
  O  O17  1  0.005  0.938  0.458  1.0
  O  O18  1  0.495  0.062  0.958  1.0
  O  O19  1  0.995  0.438  0.042  1.0
  O  O20  1  0.416  0.207  0.553  1.0
  O  O21  1  0.916  0.293  0.447  1.0
  O  O22  1  0.584  0.707  0.947  1.0
  O  O23  1  0.084  0.793  0.053  1.0
  O  O24  1  0.255  0.399  0.774  1.0
  O  O25  1  0.755  0.101  0.226  1.0
  O  O26  1  0.745  0.899  0.726  1.0
  O  O27  1  0.245  0.601  0.274  1.0
  O  O28  1  0.738  0.363  0.752  1.0
  O  O29  1  0.238  0.137  0.248  1.0
  O  O30  1  0.262  0.863  0.748  1.0
  O  O31  1  0.762  0.637  0.252  1.0
  O  O32  1  0.499  0.890  0.433  1.0
  O  O33  1  0.999  0.610  0.567  1.0
  O  O34  1  0.501  0.390  0.067  1.0
  O  O35  1  0.001  0.110  0.933  1.0
[/CIF]
.