The crystal structure described by CaFeZn(AsO5)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted CaO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Zn(1)O6 octahedra, and corners with six equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-63°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent As(1)O4 tetrahedra, and edges with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. Zn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ZnO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent As(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. 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 two equivalent Fe(1)O6 octahedra, corners with two equivalent Zn(1)O6 octahedra, and corners with three equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-68°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Fe(1) and one Zn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Zn(1), and one As(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Ca(1) and one As(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ca(1), one Zn(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Ca(1), one Fe(1), and one As(1) atom. is represented by the CIF file [CIF]
data_CaZnFe(AsO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.357
_cell_length_b   5.427
_cell_length_c   7.667
_cell_angle_alpha   69.927
_cell_angle_beta   71.090
_cell_angle_gamma   70.574
_symmetry_Int_Tables_number   1
_cell_volume   191.812
_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  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  As  As3  1  0.412  0.427  0.791  1.0
  As  As4  1  0.588  0.573  0.209  1.0
  O  O5  1  0.869  0.829  0.571  1.0
  O  O6  1  0.131  0.171  0.429  1.0
  O  O7  1  0.312  0.333  0.631  1.0
  O  O8  1  0.688  0.667  0.369  1.0
  O  O9  1  0.732  0.739  0.989  1.0
  O  O10  1  0.268  0.261  0.011  1.0
  O  O11  1  0.314  0.774  0.754  1.0
  O  O12  1  0.765  0.321  0.746  1.0
  O  O13  1  0.686  0.226  0.246  1.0
  O  O14  1  0.235  0.679  0.254  1.0
[/CIF]
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The crystal structure described by CaFeZn(AsO5)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted CaO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Zn(1)O6 octahedra, and corners with six equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-63°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent As(1)O4 tetrahedra, and edges with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. Zn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ZnO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent As(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. 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 two equivalent Fe(1)O6 octahedra, corners with two equivalent Zn(1)O6 octahedra, and corners with three equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-68°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Fe(1) and one Zn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Zn(1), and one As(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Ca(1) and one As(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ca(1), one Zn(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Ca(1), one Fe(1), and one As(1) atom. is represented by the CIF file [CIF]
data_CaZnFe(AsO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.357
_cell_length_b   5.427
_cell_length_c   7.667
_cell_angle_alpha   69.927
_cell_angle_beta   71.090
_cell_angle_gamma   70.574
_symmetry_Int_Tables_number   1
_cell_volume   191.812
_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  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  As  As3  1  0.412  0.427  0.791  1.0
  As  As4  1  0.588  0.573  0.209  1.0
  O  O5  1  0.869  0.829  0.571  1.0
  O  O6  1  0.131  0.171  0.429  1.0
  O  O7  1  0.312  0.333  0.631  1.0
  O  O8  1  0.688  0.667  0.369  1.0
  O  O9  1  0.732  0.739  0.989  1.0
  O  O10  1  0.268  0.261  0.011  1.0
  O  O11  1  0.314  0.774  0.754  1.0
  O  O12  1  0.765  0.321  0.746  1.0
  O  O13  1  0.686  0.226  0.246  1.0
  O  O14  1  0.235  0.679  0.254  1.0
[/CIF]
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