The crystal structure described by Ca3Fe2(SbO6)2 crystallizes in the triclinic P1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), one O(6), one O(8), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(5), one O(6), and one O(7) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-33°. In the second Fe site, Fe(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 FeO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-34°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(11), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form SbO6 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 18-34°. In the second Sb site, Sb(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(6), and one O(8) atom to form SbO6 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 20-33°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), one Ca(3), one Fe(2), and one Sb(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeSb tetrahedra. In the second O site, O(2) is bonded to one Ca(2), one Ca(3), one Fe(1), and one Sb(1) atom to form a mixture of corner and edge-sharing OCa2FeSb tetrahedra. In the third O site, O(3) is bonded in a T-shaped geometry to one Ca(1), one Fe(2), and one Sb(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one Sb(1) atom. In the fifth O site, O(5) is bonded to one Ca(2), one Ca(3), one Fe(2), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing OCa2FeSb trigonal pyramids. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Fe(1), and one Sb(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(3), one Fe(2), and one Sb(1) atom. In the eighth O site, O(8) is bonded to one Ca(1), one Ca(2), one Fe(1), and one Sb(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeSb trigonal pyramids. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(2), one Fe(2), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing OCa2FeSb trigonal pyramids. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(3), one Fe(1), and one Sb(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Fe(2), and one Sb(1) atom. In the twelfth O site, O(12) is bonded to one Ca(2), one Ca(3), one Fe(1), and one Sb(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeSb trigonal pyramids. is represented by the CIF card [CIF]
data_Ca3Fe2(SbO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.497
_cell_length_b   5.593
_cell_length_c   7.749
_cell_angle_alpha   89.702
_cell_angle_beta   89.781
_cell_angle_gamma   90.933
_symmetry_Int_Tables_number   1
_cell_volume   238.206
_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  0.485  0.447  0.750  1.0
  Ca  Ca1  1  0.506  0.541  0.250  1.0
  Ca  Ca2  1  0.987  0.057  0.250  1.0
  Fe  Fe3  1  0.995  0.517  0.506  1.0
  Fe  Fe4  1  0.505  0.995  0.996  1.0
  Sb  Sb5  1  0.992  0.517  0.993  1.0
  Sb  Sb6  1  0.503  0.991  0.503  1.0
  O  O7  1  0.407  0.981  0.252  1.0
  O  O8  1  0.083  0.472  0.247  1.0
  O  O9  1  0.574  0.025  0.752  1.0
  O  O10  1  0.905  0.526  0.748  1.0
  O  O11  1  0.789  0.787  0.062  1.0
  O  O12  1  0.708  0.287  0.453  1.0
  O  O13  1  0.213  0.231  0.967  1.0
  O  O14  1  0.312  0.689  0.534  1.0
  O  O15  1  0.310  0.693  0.966  1.0
  O  O16  1  0.222  0.214  0.539  1.0
  O  O17  1  0.708  0.295  0.044  1.0
  O  O18  1  0.784  0.786  0.439  1.0
[/CIF]
.
The crystal structure described by Ca3Fe2(SbO6)2 crystallizes in the triclinic P1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), one O(6), one O(8), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(5), one O(6), and one O(7) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-33°. In the second Fe site, Fe(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 FeO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-34°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(11), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form SbO6 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 18-34°. In the second Sb site, Sb(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(6), and one O(8) atom to form SbO6 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 20-33°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), one Ca(3), one Fe(2), and one Sb(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeSb tetrahedra. In the second O site, O(2) is bonded to one Ca(2), one Ca(3), one Fe(1), and one Sb(1) atom to form a mixture of corner and edge-sharing OCa2FeSb tetrahedra. In the third O site, O(3) is bonded in a T-shaped geometry to one Ca(1), one Fe(2), and one Sb(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one Sb(1) atom. In the fifth O site, O(5) is bonded to one Ca(2), one Ca(3), one Fe(2), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing OCa2FeSb trigonal pyramids. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Fe(1), and one Sb(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(3), one Fe(2), and one Sb(1) atom. In the eighth O site, O(8) is bonded to one Ca(1), one Ca(2), one Fe(1), and one Sb(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeSb trigonal pyramids. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(2), one Fe(2), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing OCa2FeSb trigonal pyramids. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(3), one Fe(1), and one Sb(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Fe(2), and one Sb(1) atom. In the twelfth O site, O(12) is bonded to one Ca(2), one Ca(3), one Fe(1), and one Sb(2) atom to form a mixture of distorted corner and edge-sharing OCa2FeSb trigonal pyramids. is represented by the CIF card [CIF]
data_Ca3Fe2(SbO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.497
_cell_length_b   5.593
_cell_length_c   7.749
_cell_angle_alpha   89.702
_cell_angle_beta   89.781
_cell_angle_gamma   90.933
_symmetry_Int_Tables_number   1
_cell_volume   238.206
_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  0.485  0.447  0.750  1.0
  Ca  Ca1  1  0.506  0.541  0.250  1.0
  Ca  Ca2  1  0.987  0.057  0.250  1.0
  Fe  Fe3  1  0.995  0.517  0.506  1.0
  Fe  Fe4  1  0.505  0.995  0.996  1.0
  Sb  Sb5  1  0.992  0.517  0.993  1.0
  Sb  Sb6  1  0.503  0.991  0.503  1.0
  O  O7  1  0.407  0.981  0.252  1.0
  O  O8  1  0.083  0.472  0.247  1.0
  O  O9  1  0.574  0.025  0.752  1.0
  O  O10  1  0.905  0.526  0.748  1.0
  O  O11  1  0.789  0.787  0.062  1.0
  O  O12  1  0.708  0.287  0.453  1.0
  O  O13  1  0.213  0.231  0.967  1.0
  O  O14  1  0.312  0.689  0.534  1.0
  O  O15  1  0.310  0.693  0.966  1.0
  O  O16  1  0.222  0.214  0.539  1.0
  O  O17  1  0.708  0.295  0.044  1.0
  O  O18  1  0.784  0.786  0.439  1.0
[/CIF]
.