The material described by Ca2WFeO6 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ca(2)O12 cuboctahedra, faces with two equivalent W(1)O6 octahedra, faces with two equivalent W(2)O6 octahedra, faces with two equivalent Fe(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. In the second Ca site, Ca(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted CaO12 cuboctahedra that share corners with four equivalent Ca(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, faces with two equivalent W(1)O6 octahedra, faces with two equivalent W(2)O6 octahedra, faces with two equivalent Fe(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form WO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second W site, W(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent Fe sites. In the first Fe site, 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 W(2)O6 octahedra, corners with four equivalent W(1)O6 octahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with four equivalent W(2)O6 octahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), one W(2), and one Fe(2) atom to form a mixture of distorted face, edge, and corner-sharing OCa4FeW octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one W(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one W(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one W(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one W(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded to two equivalent Ca(1), two equivalent Ca(2), one W(2), and one Fe(2) atom to form a mixture of distorted face, edge, and corner-sharing OCa4FeW octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2FeWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.584
_cell_length_b   5.602
_cell_length_c   5.602
_cell_angle_alpha   60.847
_cell_angle_beta   60.109
_cell_angle_gamma   60.109
_symmetry_Int_Tables_number   1
_cell_volume   124.902
_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  0.748  0.748  0.756  1.0
  Ca  Ca1  1  0.252  0.244  0.252  1.0
  Fe  Fe2  1  0.500  0.517  0.483  1.0
  O  O3  1  0.245  0.276  0.724  1.0
  O  O4  1  0.751  0.277  0.220  1.0
  O  O5  1  0.253  0.775  0.225  1.0
  O  O6  1  0.249  0.780  0.723  1.0
  O  O7  1  0.747  0.775  0.225  1.0
  O  O8  1  0.755  0.276  0.724  1.0
  W  W9  1  0.000  0.019  0.981  1.0
[/CIF]
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The material described by Ca2WFeO6 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ca(2)O12 cuboctahedra, faces with two equivalent W(1)O6 octahedra, faces with two equivalent W(2)O6 octahedra, faces with two equivalent Fe(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. In the second Ca site, Ca(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted CaO12 cuboctahedra that share corners with four equivalent Ca(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, faces with two equivalent W(1)O6 octahedra, faces with two equivalent W(2)O6 octahedra, faces with two equivalent Fe(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form WO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second W site, W(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent Fe sites. In the first Fe site, 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 W(2)O6 octahedra, corners with four equivalent W(1)O6 octahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with four equivalent W(2)O6 octahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), one W(2), and one Fe(2) atom to form a mixture of distorted face, edge, and corner-sharing OCa4FeW octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one W(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one W(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one W(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one W(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded to two equivalent Ca(1), two equivalent Ca(2), one W(2), and one Fe(2) atom to form a mixture of distorted face, edge, and corner-sharing OCa4FeW octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2FeWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.584
_cell_length_b   5.602
_cell_length_c   5.602
_cell_angle_alpha   60.847
_cell_angle_beta   60.109
_cell_angle_gamma   60.109
_symmetry_Int_Tables_number   1
_cell_volume   124.902
_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  0.748  0.748  0.756  1.0
  Ca  Ca1  1  0.252  0.244  0.252  1.0
  Fe  Fe2  1  0.500  0.517  0.483  1.0
  O  O3  1  0.245  0.276  0.724  1.0
  O  O4  1  0.751  0.277  0.220  1.0
  O  O5  1  0.253  0.775  0.225  1.0
  O  O6  1  0.249  0.780  0.723  1.0
  O  O7  1  0.747  0.775  0.225  1.0
  O  O8  1  0.755  0.276  0.724  1.0
  W  W9  1  0.000  0.019  0.981  1.0
[/CIF]
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