The crystal structure described by BaCaFe2Co2O7 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(3), one O(5), two equivalent O(4), two equivalent O(6), two equivalent O(7), and four equivalent O(8) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra,  an edgeedge with one Co(3)O4 tetrahedra, edges with two equivalent Fe(3)O4 tetrahedra, edges with two equivalent Co(1)O4 tetrahedra, edges with three equivalent Fe(1)O4 tetrahedra, edges with four equivalent Co(2)O4 tetrahedra,  a faceface with one Ca(1)O6 octahedra, and faces with three equivalent Ca(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(3), one O(5), two equivalent O(4), two equivalent O(6), two equivalent O(9), and four equivalent O(10) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra,  an edgeedge with one Co(1)O4 tetrahedra, edges with two equivalent Co(2)O4 tetrahedra, edges with two equivalent Co(3)O4 tetrahedra, edges with three equivalent Fe(2)O4 tetrahedra, edges with four equivalent Fe(3)O4 tetrahedra,  a faceface with one Ca(2)O6 octahedra, and faces with three equivalent Ca(1)O6 octahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(3), one O(9), two equivalent O(10), and two equivalent O(4) atoms to form CaO6 octahedra that share  a cornercorner with one Co(3)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, corners with four equivalent Co(2)O4 tetrahedra,  a faceface with one Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. In the second Ca site, Ca(2) is bonded to one O(5), one O(7), two equivalent O(6), and two equivalent O(8) atoms to form CaO6 octahedra that share  a cornercorner with one Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, corners with four equivalent Fe(3)O4 tetrahedra,  a faceface with one Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(7), and two equivalent O(8) atoms to form FeO4 tetrahedra that share corners with three equivalent Ca(2)O6 octahedra,  a cornercorner with one Co(1)O4 tetrahedra,  a cornercorner with one Co(3)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the second Fe site, Fe(2) is bonded to one O(2), one O(9), and two equivalent O(10) atoms to form FeO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra,  a cornercorner with one Co(1)O4 tetrahedra,  a cornercorner with one Co(3)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, and edges with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 53-58°. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(5), and one O(6) atom to form FeO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Ca(2)O6 octahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra,  an edgeedge with one Ba(1)O12 cuboctahedra, and edges with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 55-62°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(7), and two equivalent O(4) atoms to form CoO4 tetrahedra that share  a cornercorner with one Ca(2)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with four equivalent Co(2)O4 tetrahedra,  an edgeedge with one Ba(2)O12 cuboctahedra, and edges with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 55-59°. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form CoO4 tetrahedra that share  a cornercorner with one Ca(2)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra,  an edgeedge with one Ba(2)O12 cuboctahedra, and edges with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the third Co site, Co(3) is bonded to one O(1), one O(9), and two equivalent O(6) atoms to form CoO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Ca(2)O6 octahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with four equivalent Fe(3)O4 tetrahedra,  an edgeedge with one Ba(1)O12 cuboctahedra, and edges with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 53-62°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one Fe(1), two equivalent Fe(3), and one Co(3) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Fe(2), one Co(1), and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ca(1), and two equivalent Co(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), one Ca(1), one Co(1), and one Co(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), one Ca(2), and two equivalent Fe(3) atoms. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ca(2), one Fe(3), and one Co(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Ca(2), one Fe(1), and one Co(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Ca(2), one Fe(1), and one Co(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Ba(2), one Ca(1), one Fe(2), and one Co(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Ba(2), one Ca(1), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaFe2Co2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.417
_cell_length_b   6.417
_cell_length_c   10.395
_cell_angle_alpha   89.983
_cell_angle_beta   89.983
_cell_angle_gamma   60.315
_symmetry_Int_Tables_number   1
_cell_volume   371.873
_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  0.337  0.337  0.989  1.0
  Ba  Ba1  1  0.663  0.663  0.496  1.0
  Ca  Ca2  1  0.334  0.334  0.628  1.0
  Ca  Ca3  1  0.665  0.665  0.128  1.0
  Fe  Fe4  1  0.001  0.001  0.063  1.0
  Fe  Fe5  1  0.001  0.001  0.565  1.0
  Fe  Fe6  1  0.662  0.170  0.315  1.0
  Fe  Fe7  1  0.170  0.662  0.315  1.0
  Co  Co8  1  0.830  0.830  0.815  1.0
  Co  Co9  1  0.340  0.828  0.816  1.0
  Co  Co10  1  0.828  0.340  0.816  1.0
  Co  Co11  1  0.176  0.176  0.310  1.0
  O  O12  1  0.011  0.011  0.249  1.0
  O  O13  1  0.993  0.993  0.755  1.0
  O  O14  1  0.498  0.498  0.761  1.0
  O  O15  1  0.986  0.512  0.758  1.0
  O  O16  1  0.512  0.986  0.758  1.0
  O  O17  1  0.501  0.501  0.258  1.0
  O  O18  1  0.998  0.492  0.265  1.0
  O  O19  1  0.492  0.998  0.265  1.0
  O  O20  1  0.842  0.842  0.995  1.0
  O  O21  1  0.312  0.845  0.004  1.0
  O  O22  1  0.845  0.312  0.004  1.0
  O  O23  1  0.156  0.156  0.495  1.0
  O  O24  1  0.691  0.155  0.504  1.0
  O  O25  1  0.155  0.691  0.504  1.0
[/CIF]
.
The crystal structure described by BaCaFe2Co2O7 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(3), one O(5), two equivalent O(4), two equivalent O(6), two equivalent O(7), and four equivalent O(8) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra,  an edgeedge with one Co(3)O4 tetrahedra, edges with two equivalent Fe(3)O4 tetrahedra, edges with two equivalent Co(1)O4 tetrahedra, edges with three equivalent Fe(1)O4 tetrahedra, edges with four equivalent Co(2)O4 tetrahedra,  a faceface with one Ca(1)O6 octahedra, and faces with three equivalent Ca(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(3), one O(5), two equivalent O(4), two equivalent O(6), two equivalent O(9), and four equivalent O(10) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra,  an edgeedge with one Co(1)O4 tetrahedra, edges with two equivalent Co(2)O4 tetrahedra, edges with two equivalent Co(3)O4 tetrahedra, edges with three equivalent Fe(2)O4 tetrahedra, edges with four equivalent Fe(3)O4 tetrahedra,  a faceface with one Ca(2)O6 octahedra, and faces with three equivalent Ca(1)O6 octahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(3), one O(9), two equivalent O(10), and two equivalent O(4) atoms to form CaO6 octahedra that share  a cornercorner with one Co(3)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, corners with four equivalent Co(2)O4 tetrahedra,  a faceface with one Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. In the second Ca site, Ca(2) is bonded to one O(5), one O(7), two equivalent O(6), and two equivalent O(8) atoms to form CaO6 octahedra that share  a cornercorner with one Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, corners with four equivalent Fe(3)O4 tetrahedra,  a faceface with one Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(7), and two equivalent O(8) atoms to form FeO4 tetrahedra that share corners with three equivalent Ca(2)O6 octahedra,  a cornercorner with one Co(1)O4 tetrahedra,  a cornercorner with one Co(3)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the second Fe site, Fe(2) is bonded to one O(2), one O(9), and two equivalent O(10) atoms to form FeO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra,  a cornercorner with one Co(1)O4 tetrahedra,  a cornercorner with one Co(3)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, and edges with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 53-58°. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(5), and one O(6) atom to form FeO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Ca(2)O6 octahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra,  an edgeedge with one Ba(1)O12 cuboctahedra, and edges with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 55-62°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(7), and two equivalent O(4) atoms to form CoO4 tetrahedra that share  a cornercorner with one Ca(2)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with four equivalent Co(2)O4 tetrahedra,  an edgeedge with one Ba(2)O12 cuboctahedra, and edges with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 55-59°. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form CoO4 tetrahedra that share  a cornercorner with one Ca(2)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra,  an edgeedge with one Ba(2)O12 cuboctahedra, and edges with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the third Co site, Co(3) is bonded to one O(1), one O(9), and two equivalent O(6) atoms to form CoO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Ca(2)O6 octahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with four equivalent Fe(3)O4 tetrahedra,  an edgeedge with one Ba(1)O12 cuboctahedra, and edges with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 53-62°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one Fe(1), two equivalent Fe(3), and one Co(3) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Fe(2), one Co(1), and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ca(1), and two equivalent Co(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), one Ca(1), one Co(1), and one Co(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), one Ca(2), and two equivalent Fe(3) atoms. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ca(2), one Fe(3), and one Co(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Ca(2), one Fe(1), and one Co(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Ca(2), one Fe(1), and one Co(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Ba(2), one Ca(1), one Fe(2), and one Co(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Ba(2), one Ca(1), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaFe2Co2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.417
_cell_length_b   6.417
_cell_length_c   10.395
_cell_angle_alpha   89.983
_cell_angle_beta   89.983
_cell_angle_gamma   60.315
_symmetry_Int_Tables_number   1
_cell_volume   371.873
_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  0.337  0.337  0.989  1.0
  Ba  Ba1  1  0.663  0.663  0.496  1.0
  Ca  Ca2  1  0.334  0.334  0.628  1.0
  Ca  Ca3  1  0.665  0.665  0.128  1.0
  Fe  Fe4  1  0.001  0.001  0.063  1.0
  Fe  Fe5  1  0.001  0.001  0.565  1.0
  Fe  Fe6  1  0.662  0.170  0.315  1.0
  Fe  Fe7  1  0.170  0.662  0.315  1.0
  Co  Co8  1  0.830  0.830  0.815  1.0
  Co  Co9  1  0.340  0.828  0.816  1.0
  Co  Co10  1  0.828  0.340  0.816  1.0
  Co  Co11  1  0.176  0.176  0.310  1.0
  O  O12  1  0.011  0.011  0.249  1.0
  O  O13  1  0.993  0.993  0.755  1.0
  O  O14  1  0.498  0.498  0.761  1.0
  O  O15  1  0.986  0.512  0.758  1.0
  O  O16  1  0.512  0.986  0.758  1.0
  O  O17  1  0.501  0.501  0.258  1.0
  O  O18  1  0.998  0.492  0.265  1.0
  O  O19  1  0.492  0.998  0.265  1.0
  O  O20  1  0.842  0.842  0.995  1.0
  O  O21  1  0.312  0.845  0.004  1.0
  O  O22  1  0.845  0.312  0.004  1.0
  O  O23  1  0.156  0.156  0.495  1.0
  O  O24  1  0.691  0.155  0.504  1.0
  O  O25  1  0.155  0.691  0.504  1.0
[/CIF]
.