The material described by CaFe2(AsO5)2 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CaO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with six equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. As(1) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-66°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ca(1) and one As(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ca(1), one Fe(1), and one As(1) atom. In the third O site, O(3) is bonded in a water-like geometry to two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one As(1) atom. is represented by the CIF card [CIF]
data_CaFe2(AsO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.390
_cell_length_b   5.390
_cell_length_c   7.773
_cell_angle_alpha   70.278
_cell_angle_beta   70.278
_cell_angle_gamma   68.727
_symmetry_Int_Tables_number   1
_cell_volume   192.039
_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
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  As  As3  1  0.578  0.578  0.212  1.0
  As  As4  1  0.422  0.422  0.788  1.0
  O  O5  1  0.268  0.268  0.003  1.0
  O  O6  1  0.732  0.732  0.997  1.0
  O  O7  1  0.684  0.223  0.254  1.0
  O  O8  1  0.316  0.777  0.746  1.0
  O  O9  1  0.777  0.316  0.746  1.0
  O  O10  1  0.223  0.684  0.254  1.0
  O  O11  1  0.839  0.839  0.563  1.0
  O  O12  1  0.161  0.161  0.437  1.0
  O  O13  1  0.670  0.670  0.375  1.0
  O  O14  1  0.330  0.330  0.625  1.0
[/CIF]
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The material described by CaFe2(AsO5)2 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CaO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with six equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. As(1) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-66°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ca(1) and one As(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ca(1), one Fe(1), and one As(1) atom. In the third O site, O(3) is bonded in a water-like geometry to two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one As(1) atom. is represented by the CIF card [CIF]
data_CaFe2(AsO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.390
_cell_length_b   5.390
_cell_length_c   7.773
_cell_angle_alpha   70.278
_cell_angle_beta   70.278
_cell_angle_gamma   68.727
_symmetry_Int_Tables_number   1
_cell_volume   192.039
_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
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  As  As3  1  0.578  0.578  0.212  1.0
  As  As4  1  0.422  0.422  0.788  1.0
  O  O5  1  0.268  0.268  0.003  1.0
  O  O6  1  0.732  0.732  0.997  1.0
  O  O7  1  0.684  0.223  0.254  1.0
  O  O8  1  0.316  0.777  0.746  1.0
  O  O9  1  0.777  0.316  0.746  1.0
  O  O10  1  0.223  0.684  0.254  1.0
  O  O11  1  0.839  0.839  0.563  1.0
  O  O12  1  0.161  0.161  0.437  1.0
  O  O13  1  0.670  0.670  0.375  1.0
  O  O14  1  0.330  0.330  0.625  1.0
[/CIF]
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