The material structure described by CaBaFe4O7 crystallizes in the monoclinic Cc space group. Ba(1) is bonded in a 9-coordinate geometry to one O(4), one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CaO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, corners with three equivalent Fe(3)O4 tetrahedra, and corners with three equivalent Fe(4)O4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form FeO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Fe(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form FeO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Fe(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-65°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form FeO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with two equivalent Fe(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-70°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form FeO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with two equivalent Fe(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-61°. There are seven inequivalent O sites. In the first O site, O(6) is bonded to one Ba(1), one Ca(1), one Fe(1), and one Fe(4) atom to form distorted OBaCaFe2 tetrahedra that share corners with two equivalent O(7)Fe4 tetrahedra, corners with three equivalent O(5)BaCaFe2 tetrahedra, and corners with three equivalent O(4)BaCaFe2 trigonal pyramids. In the second O site, O(7) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form corner-sharing OFe4 tetrahedra. In the third O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), one Fe(3), and one Fe(4) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), one Fe(2), and one Fe(4) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(4) is bonded to one Ba(1), one Ca(1), one Fe(1), and one Fe(2) atom to form distorted OBaCaFe2 trigonal pyramids that share corners with two equivalent O(7)Fe4 tetrahedra, corners with three equivalent O(5)BaCaFe2 tetrahedra, and corners with three equivalent O(6)BaCaFe2 tetrahedra. In the seventh O site, O(5) is bonded to one Ba(1), one Ca(1), one Fe(1), and one Fe(3) atom to form OBaCaFe2 tetrahedra that share corners with two equivalent O(7)Fe4 tetrahedra, corners with three equivalent O(6)BaCaFe2 tetrahedra, and corners with three equivalent O(4)BaCaFe2 trigonal pyramids. is represented by the CIF file [CIF]
data_BaCaFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.591
_cell_length_b   6.456
_cell_length_c   10.492
_cell_angle_alpha   89.596
_cell_angle_beta   90.792
_cell_angle_gamma   120.691
_symmetry_Int_Tables_number   1
_cell_volume   383.898
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.672  0.335  0.997  1.0
  Ba  Ba1  1  0.337  0.665  0.497  1.0
  Ca  Ca2  1  0.668  0.332  0.621  1.0
  Ca  Ca3  1  0.337  0.668  0.121  1.0
  Fe  Fe4  1  0.998  0.997  0.056  1.0
  Fe  Fe5  1  0.001  0.003  0.556  1.0
  Fe  Fe6  1  0.145  0.805  0.815  1.0
  Fe  Fe7  1  0.630  0.842  0.825  1.0
  Fe  Fe8  1  0.201  0.339  0.814  1.0
  Fe  Fe9  1  0.340  0.195  0.315  1.0
  Fe  Fe10  1  0.788  0.158  0.325  1.0
  Fe  Fe11  1  0.862  0.661  0.314  1.0
  O  O12  1  0.510  0.519  0.746  1.0
  O  O13  1  0.011  0.476  0.759  1.0
  O  O14  1  0.461  0.999  0.760  1.0
  O  O15  1  0.992  0.481  0.246  1.0
  O  O16  1  0.535  0.524  0.259  1.0
  O  O17  1  0.462  0.001  0.260  1.0
  O  O18  1  0.098  0.769  0.993  1.0
  O  O19  1  0.679  0.927  0.006  1.0
  O  O20  1  0.253  0.328  0.992  1.0
  O  O21  1  0.329  0.231  0.493  1.0
  O  O22  1  0.752  0.073  0.506  1.0
  O  O23  1  0.924  0.672  0.492  1.0
  O  O24  1  0.009  0.003  0.259  1.0
  O  O25  1  0.006  0.997  0.759  1.0
[/CIF]
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The material structure described by CaBaFe4O7 crystallizes in the monoclinic Cc space group. Ba(1) is bonded in a 9-coordinate geometry to one O(4), one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CaO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, corners with three equivalent Fe(3)O4 tetrahedra, and corners with three equivalent Fe(4)O4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form FeO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Fe(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form FeO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Fe(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-65°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form FeO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with two equivalent Fe(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-70°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form FeO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with two equivalent Fe(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-61°. There are seven inequivalent O sites. In the first O site, O(6) is bonded to one Ba(1), one Ca(1), one Fe(1), and one Fe(4) atom to form distorted OBaCaFe2 tetrahedra that share corners with two equivalent O(7)Fe4 tetrahedra, corners with three equivalent O(5)BaCaFe2 tetrahedra, and corners with three equivalent O(4)BaCaFe2 trigonal pyramids. In the second O site, O(7) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(4) atom to form corner-sharing OFe4 tetrahedra. In the third O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), one Fe(3), and one Fe(4) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), one Fe(2), and one Fe(4) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(4) is bonded to one Ba(1), one Ca(1), one Fe(1), and one Fe(2) atom to form distorted OBaCaFe2 trigonal pyramids that share corners with two equivalent O(7)Fe4 tetrahedra, corners with three equivalent O(5)BaCaFe2 tetrahedra, and corners with three equivalent O(6)BaCaFe2 tetrahedra. In the seventh O site, O(5) is bonded to one Ba(1), one Ca(1), one Fe(1), and one Fe(3) atom to form OBaCaFe2 tetrahedra that share corners with two equivalent O(7)Fe4 tetrahedra, corners with three equivalent O(6)BaCaFe2 tetrahedra, and corners with three equivalent O(4)BaCaFe2 trigonal pyramids. is represented by the CIF file [CIF]
data_BaCaFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.591
_cell_length_b   6.456
_cell_length_c   10.492
_cell_angle_alpha   89.596
_cell_angle_beta   90.792
_cell_angle_gamma   120.691
_symmetry_Int_Tables_number   1
_cell_volume   383.898
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.672  0.335  0.997  1.0
  Ba  Ba1  1  0.337  0.665  0.497  1.0
  Ca  Ca2  1  0.668  0.332  0.621  1.0
  Ca  Ca3  1  0.337  0.668  0.121  1.0
  Fe  Fe4  1  0.998  0.997  0.056  1.0
  Fe  Fe5  1  0.001  0.003  0.556  1.0
  Fe  Fe6  1  0.145  0.805  0.815  1.0
  Fe  Fe7  1  0.630  0.842  0.825  1.0
  Fe  Fe8  1  0.201  0.339  0.814  1.0
  Fe  Fe9  1  0.340  0.195  0.315  1.0
  Fe  Fe10  1  0.788  0.158  0.325  1.0
  Fe  Fe11  1  0.862  0.661  0.314  1.0
  O  O12  1  0.510  0.519  0.746  1.0
  O  O13  1  0.011  0.476  0.759  1.0
  O  O14  1  0.461  0.999  0.760  1.0
  O  O15  1  0.992  0.481  0.246  1.0
  O  O16  1  0.535  0.524  0.259  1.0
  O  O17  1  0.462  0.001  0.260  1.0
  O  O18  1  0.098  0.769  0.993  1.0
  O  O19  1  0.679  0.927  0.006  1.0
  O  O20  1  0.253  0.328  0.992  1.0
  O  O21  1  0.329  0.231  0.493  1.0
  O  O22  1  0.752  0.073  0.506  1.0
  O  O23  1  0.924  0.672  0.492  1.0
  O  O24  1  0.009  0.003  0.259  1.0
  O  O25  1  0.006  0.997  0.759  1.0
[/CIF]
.