The compound described by Ca3Fe2(WO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(5), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(6), and two equivalent O(7) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(5), and two equivalent O(8) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(3), one O(4), two equivalent O(7), and two equivalent O(8) atoms to form WO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-28°. In the second W site, W(2) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-30°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-28°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), two equivalent O(7), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-30°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(3), one W(2), and one Fe(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(2), one W(2), and one Fe(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one W(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one W(1) and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one W(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2), one W(2), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(2), one W(1), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one W(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_Ca3Fe2(WO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.510
_cell_length_b   7.749
_cell_length_c   5.535
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.062
_symmetry_Int_Tables_number   1
_cell_volume   236.322
_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  0.492  0.750  0.000  1.0
  Ca  Ca1  1  0.997  0.251  0.500  1.0
  Ca  Ca2  1  0.974  0.752  0.500  1.0
  Fe  Fe3  1  0.978  0.499  1.000  1.0
  Fe  Fe4  1  0.482  0.003  0.500  1.0
  W  W5  1  0.979  0.008  0.000  1.0
  W  W6  1  0.477  0.494  0.500  1.0
  O  O7  1  0.397  0.745  0.500  1.0
  O  O8  1  0.571  0.257  0.500  1.0
  O  O9  1  0.067  0.755  0.000  1.0
  O  O10  1  0.902  0.244  0.000  1.0
  O  O11  1  0.722  0.552  0.744  1.0
  O  O12  1  0.722  0.552  0.256  1.0
  O  O13  1  0.222  0.462  0.736  1.0
  O  O14  1  0.222  0.462  0.264  1.0
  O  O15  1  0.208  0.036  0.259  1.0
  O  O16  1  0.208  0.036  0.741  1.0
  O  O17  1  0.732  0.947  0.246  1.0
  O  O18  1  0.732  0.947  0.754  1.0
[/CIF]
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The compound described by Ca3Fe2(WO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(5), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(6), and two equivalent O(7) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(5), and two equivalent O(8) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(3), one O(4), two equivalent O(7), and two equivalent O(8) atoms to form WO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-28°. In the second W site, W(2) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-30°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-28°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), two equivalent O(7), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-30°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(3), one W(2), and one Fe(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(2), one W(2), and one Fe(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one W(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one W(1) and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one W(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2), one W(2), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(2), one W(1), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one W(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_Ca3Fe2(WO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.510
_cell_length_b   7.749
_cell_length_c   5.535
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.062
_symmetry_Int_Tables_number   1
_cell_volume   236.322
_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  0.492  0.750  0.000  1.0
  Ca  Ca1  1  0.997  0.251  0.500  1.0
  Ca  Ca2  1  0.974  0.752  0.500  1.0
  Fe  Fe3  1  0.978  0.499  1.000  1.0
  Fe  Fe4  1  0.482  0.003  0.500  1.0
  W  W5  1  0.979  0.008  0.000  1.0
  W  W6  1  0.477  0.494  0.500  1.0
  O  O7  1  0.397  0.745  0.500  1.0
  O  O8  1  0.571  0.257  0.500  1.0
  O  O9  1  0.067  0.755  0.000  1.0
  O  O10  1  0.902  0.244  0.000  1.0
  O  O11  1  0.722  0.552  0.744  1.0
  O  O12  1  0.722  0.552  0.256  1.0
  O  O13  1  0.222  0.462  0.736  1.0
  O  O14  1  0.222  0.462  0.264  1.0
  O  O15  1  0.208  0.036  0.259  1.0
  O  O16  1  0.208  0.036  0.741  1.0
  O  O17  1  0.732  0.947  0.246  1.0
  O  O18  1  0.732  0.947  0.754  1.0
[/CIF]
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