The material structure described by Ca2WFeO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(7) atom. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(8) atom. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(6), one O(7), and one O(9) atom. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form WO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-31°. In the second W site, W(2) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form WO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-31°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent W(1)O6 octahedra and corners with three equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-31°. In the second Fe site, Fe(2) is bonded to one O(12), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent W(1)O6 octahedra and corners with three equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-31°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), one Ca(4), one W(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Ca(3), one W(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the third O site, O(3) is bonded to one Ca(1), one Ca(4), one W(2), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the fourth O site, O(4) is bonded to one Ca(2), one Ca(3), one W(1), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one W(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(4), one W(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the seventh O site, O(7) is bonded to one Ca(2), one Ca(4), one W(2), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the eighth O site, O(8) is bonded to one Ca(1), one Ca(3), one W(1), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(4), one W(2), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the tenth O site, O(10) is bonded to one Ca(2), one Ca(3), one W(1), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the eleventh O site, O(11) is bonded to one Ca(2), one Ca(4), one W(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the twelfth O site, O(12) is bonded to one Ca(1), one Ca(3), one W(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2FeWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.602
_cell_length_b   5.608
_cell_length_c   5.616
_cell_angle_alpha   119.229
_cell_angle_beta   90.566
_cell_angle_gamma   119.701
_symmetry_Int_Tables_number   1
_cell_volume   126.145
_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  0.727  0.454  0.196  1.0
  Ca  Ca1  1  0.229  0.459  0.704  1.0
  Fe  Fe2  1  0.495  0.993  0.506  1.0
  O  O3  1  0.679  0.538  0.803  1.0
  O  O4  1  0.849  0.102  0.795  1.0
  O  O5  1  0.246  0.924  0.797  1.0
  O  O6  1  0.332  0.477  0.276  1.0
  O  O7  1  0.787  0.121  0.284  1.0
  O  O8  1  0.150  0.933  0.285  1.0
  W  W9  1  0.001  0.003  0.020  1.0
[/CIF]
.
The material structure described by Ca2WFeO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(7) atom. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(8) atom. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(6), one O(7), and one O(9) atom. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form WO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-31°. In the second W site, W(2) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form WO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-31°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent W(1)O6 octahedra and corners with three equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-31°. In the second Fe site, Fe(2) is bonded to one O(12), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent W(1)O6 octahedra and corners with three equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-31°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), one Ca(4), one W(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Ca(3), one W(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the third O site, O(3) is bonded to one Ca(1), one Ca(4), one W(2), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the fourth O site, O(4) is bonded to one Ca(2), one Ca(3), one W(1), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one W(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(4), one W(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the seventh O site, O(7) is bonded to one Ca(2), one Ca(4), one W(2), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the eighth O site, O(8) is bonded to one Ca(1), one Ca(3), one W(1), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(4), one W(2), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the tenth O site, O(10) is bonded to one Ca(2), one Ca(3), one W(1), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the eleventh O site, O(11) is bonded to one Ca(2), one Ca(4), one W(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. In the twelfth O site, O(12) is bonded to one Ca(1), one Ca(3), one W(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeW tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2FeWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.602
_cell_length_b   5.608
_cell_length_c   5.616
_cell_angle_alpha   119.229
_cell_angle_beta   90.566
_cell_angle_gamma   119.701
_symmetry_Int_Tables_number   1
_cell_volume   126.145
_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  0.727  0.454  0.196  1.0
  Ca  Ca1  1  0.229  0.459  0.704  1.0
  Fe  Fe2  1  0.495  0.993  0.506  1.0
  O  O3  1  0.679  0.538  0.803  1.0
  O  O4  1  0.849  0.102  0.795  1.0
  O  O5  1  0.246  0.924  0.797  1.0
  O  O6  1  0.332  0.477  0.276  1.0
  O  O7  1  0.787  0.121  0.284  1.0
  O  O8  1  0.150  0.933  0.285  1.0
  W  W9  1  0.001  0.003  0.020  1.0
[/CIF]
.