The material described by CuZnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. 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. Zn(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(4) atoms. 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 45-65°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one As(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one As(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cu(1), one Zn(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Cu(1), two equivalent Zn(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(1) and one Zn(1) atom. is represented by the CIF file [CIF]
data_ZnCuAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.875
_cell_length_b   7.771
_cell_length_c   8.813
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   402.384
_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
  Zn  Zn0  1  0.052  0.808  0.695  1.0
  Zn  Zn1  1  0.448  0.192  0.195  1.0
  Zn  Zn2  1  0.948  0.308  0.805  1.0
  Zn  Zn3  1  0.552  0.692  0.305  1.0
  Cu  Cu4  1  0.253  0.751  0.004  1.0
  Cu  Cu5  1  0.247  0.249  0.504  1.0
  Cu  Cu6  1  0.747  0.251  0.496  1.0
  Cu  Cu7  1  0.753  0.749  0.996  1.0
  As  As8  1  0.475  0.095  0.842  1.0
  As  As9  1  0.025  0.905  0.342  1.0
  As  As10  1  0.525  0.595  0.658  1.0
  As  As11  1  0.975  0.405  0.158  1.0
  O  O12  1  0.503  0.894  0.937  1.0
  O  O13  1  0.997  0.106  0.437  1.0
  O  O14  1  0.497  0.394  0.563  1.0
  O  O15  1  0.003  0.606  0.063  1.0
  O  O16  1  0.442  0.245  0.981  1.0
  O  O17  1  0.058  0.755  0.481  1.0
  O  O18  1  0.558  0.745  0.519  1.0
  O  O19  1  0.942  0.255  0.019  1.0
  O  O20  1  0.719  0.120  0.739  1.0
  O  O21  1  0.781  0.880  0.239  1.0
  O  O22  1  0.281  0.620  0.761  1.0
  O  O23  1  0.219  0.380  0.261  1.0
  O  O24  1  0.238  0.079  0.728  1.0
  O  O25  1  0.262  0.921  0.228  1.0
  O  O26  1  0.762  0.579  0.772  1.0
  O  O27  1  0.738  0.421  0.272  1.0
  O  O28  1  0.002  0.862  0.911  1.0
  O  O29  1  0.498  0.138  0.411  1.0
  O  O30  1  0.998  0.362  0.589  1.0
  O  O31  1  0.502  0.638  0.089  1.0
[/CIF]
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The material described by CuZnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. 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. Zn(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(4) atoms. 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 45-65°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one As(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one As(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cu(1), one Zn(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Cu(1), two equivalent Zn(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(1) and one Zn(1) atom. is represented by the CIF file [CIF]
data_ZnCuAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.875
_cell_length_b   7.771
_cell_length_c   8.813
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   402.384
_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
  Zn  Zn0  1  0.052  0.808  0.695  1.0
  Zn  Zn1  1  0.448  0.192  0.195  1.0
  Zn  Zn2  1  0.948  0.308  0.805  1.0
  Zn  Zn3  1  0.552  0.692  0.305  1.0
  Cu  Cu4  1  0.253  0.751  0.004  1.0
  Cu  Cu5  1  0.247  0.249  0.504  1.0
  Cu  Cu6  1  0.747  0.251  0.496  1.0
  Cu  Cu7  1  0.753  0.749  0.996  1.0
  As  As8  1  0.475  0.095  0.842  1.0
  As  As9  1  0.025  0.905  0.342  1.0
  As  As10  1  0.525  0.595  0.658  1.0
  As  As11  1  0.975  0.405  0.158  1.0
  O  O12  1  0.503  0.894  0.937  1.0
  O  O13  1  0.997  0.106  0.437  1.0
  O  O14  1  0.497  0.394  0.563  1.0
  O  O15  1  0.003  0.606  0.063  1.0
  O  O16  1  0.442  0.245  0.981  1.0
  O  O17  1  0.058  0.755  0.481  1.0
  O  O18  1  0.558  0.745  0.519  1.0
  O  O19  1  0.942  0.255  0.019  1.0
  O  O20  1  0.719  0.120  0.739  1.0
  O  O21  1  0.781  0.880  0.239  1.0
  O  O22  1  0.281  0.620  0.761  1.0
  O  O23  1  0.219  0.380  0.261  1.0
  O  O24  1  0.238  0.079  0.728  1.0
  O  O25  1  0.262  0.921  0.228  1.0
  O  O26  1  0.762  0.579  0.772  1.0
  O  O27  1  0.738  0.421  0.272  1.0
  O  O28  1  0.002  0.862  0.911  1.0
  O  O29  1  0.498  0.138  0.411  1.0
  O  O30  1  0.998  0.362  0.589  1.0
  O  O31  1  0.502  0.638  0.089  1.0
[/CIF]
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