The crystal structure described by Ca2WFeO6 crystallizes in the orthorhombic Imm2 space group. Ca(1) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one W(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1), one W(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one W(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2FeWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.631
_cell_length_b   5.631
_cell_length_c   5.631
_cell_angle_alpha   119.942
_cell_angle_beta   118.162
_cell_angle_gamma   91.657
_symmetry_Int_Tables_number   1
_cell_volume   127.949
_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  0.291  0.750  0.541  1.0
  Ca  Ca1  1  0.792  0.250  0.541  1.0
  Fe  Fe2  1  0.482  0.500  0.982  1.0
  W  W3  1  0.977  0.000  0.977  1.0
  O  O4  1  0.717  0.754  0.963  1.0
  O  O5  1  0.209  0.246  0.963  1.0
  O  O6  1  0.200  0.253  0.452  1.0
  O  O7  1  0.200  0.747  0.947  1.0
  O  O8  1  0.722  0.231  0.953  1.0
  O  O9  1  0.722  0.769  0.492  1.0
[/CIF]
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The crystal structure described by Ca2WFeO6 crystallizes in the orthorhombic Imm2 space group. Ca(1) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one W(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1), one W(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one W(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2FeWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.631
_cell_length_b   5.631
_cell_length_c   5.631
_cell_angle_alpha   119.942
_cell_angle_beta   118.162
_cell_angle_gamma   91.657
_symmetry_Int_Tables_number   1
_cell_volume   127.949
_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  0.291  0.750  0.541  1.0
  Ca  Ca1  1  0.792  0.250  0.541  1.0
  Fe  Fe2  1  0.482  0.500  0.982  1.0
  W  W3  1  0.977  0.000  0.977  1.0
  O  O4  1  0.717  0.754  0.963  1.0
  O  O5  1  0.209  0.246  0.963  1.0
  O  O6  1  0.200  0.253  0.452  1.0
  O  O7  1  0.200  0.747  0.947  1.0
  O  O8  1  0.722  0.231  0.953  1.0
  O  O9  1  0.722  0.769  0.492  1.0
[/CIF]
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