The material described by CaBaCo4O7 crystallizes in the orthorhombic Pna2_1 space group. Ba(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. Ca(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CaO6 octahedra that share corners with three equivalent Co(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, corners with three equivalent Co(3)O4 tetrahedra, and corners with three equivalent Co(4)O4 tetrahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form CoO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, and corners with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-65°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CoO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, and corners with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-66°. In the third Co site, Co(3) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form CoO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, and corners with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-63°. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form CoO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, and corners with two equivalent Co(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-58°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Co(3), and one Co(4) atom. In the second O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Co(1), and one Co(4) atom. In the third O site, O(7) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Co(1), and one Co(3) atom. In the fourth O site, O(1) is bonded to one Co(1), one Co(2), one Co(3), and one Co(4) atom to form corner-sharing OCo4 tetrahedra. In the fifth O site, O(2) is bonded to one Ba(1), one Ca(1), one Co(2), and one Co(4) atom to form distorted OBaCaCo2 tetrahedra that share corners with two equivalent O(1)Co4 tetrahedra, corners with three equivalent O(3)BaCaCo2 tetrahedra, and corners with three equivalent O(4)BaCaCo2 tetrahedra. In the sixth O site, O(3) is bonded to one Ba(1), one Ca(1), one Co(2), and one Co(3) atom to form distorted OBaCaCo2 tetrahedra that share corners with two equivalent O(1)Co4 tetrahedra, corners with three equivalent O(2)BaCaCo2 tetrahedra, and corners with three equivalent O(4)BaCaCo2 tetrahedra. In the seventh O site, O(4) is bonded to one Ba(1), one Ca(1), one Co(1), and one Co(2) atom to form distorted OBaCaCo2 tetrahedra that share corners with two equivalent O(1)Co4 tetrahedra, corners with three equivalent O(2)BaCaCo2 tetrahedra, and corners with three equivalent O(3)BaCaCo2 tetrahedra. is represented by the CIF file [CIF]
data_BaCaCo4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.400
_cell_length_b   10.301
_cell_length_c   11.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   732.020
_cell_formula_units_Z   4
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  0.505  0.997  0.164  1.0
  Ba  Ba1  1  0.005  0.497  0.336  1.0
  Ba  Ba2  1  0.995  0.997  0.664  1.0
  Ba  Ba3  1  0.495  0.497  0.836  1.0
  Ca  Ca4  1  0.505  0.127  0.826  1.0
  Ca  Ca5  1  0.495  0.627  0.174  1.0
  Ca  Ca6  1  0.995  0.127  0.326  1.0
  Ca  Ca7  1  0.005  0.627  0.674  1.0
  Co  Co8  1  0.238  0.819  0.421  1.0
  Co  Co9  1  0.738  0.319  0.079  1.0
  Co  Co10  1  0.998  0.812  0.174  1.0
  Co  Co11  1  0.251  0.306  0.586  1.0
  Co  Co12  1  0.749  0.806  0.414  1.0
  Co  Co13  1  0.249  0.306  0.086  1.0
  Co  Co14  1  0.502  0.812  0.674  1.0
  Co  Co15  1  0.497  0.554  0.502  1.0
  Co  Co16  1  0.498  0.312  0.326  1.0
  Co  Co17  1  0.997  0.054  0.998  1.0
  Co  Co18  1  0.762  0.319  0.579  1.0
  Co  Co19  1  0.003  0.554  0.002  1.0
  Co  Co20  1  0.002  0.312  0.826  1.0
  Co  Co21  1  0.503  0.054  0.498  1.0
  Co  Co22  1  0.751  0.806  0.914  1.0
  Co  Co23  1  0.262  0.819  0.921  1.0
  O  O24  1  0.488  0.745  0.502  1.0
  O  O25  1  0.069  0.496  0.846  1.0
  O  O26  1  0.431  0.496  0.346  1.0
  O  O27  1  0.931  0.996  0.154  1.0
  O  O28  1  0.211  0.216  0.737  1.0
  O  O29  1  0.988  0.245  0.998  1.0
  O  O30  1  0.271  0.792  0.259  1.0
  O  O31  1  0.771  0.292  0.241  1.0
  O  O32  1  0.716  0.997  0.399  1.0
  O  O33  1  0.289  0.216  0.237  1.0
  O  O34  1  0.711  0.716  0.763  1.0
  O  O35  1  0.012  0.745  0.002  1.0
  O  O36  1  0.765  0.504  0.550  1.0
  O  O37  1  0.992  0.269  0.492  1.0
  O  O38  1  0.229  0.792  0.759  1.0
  O  O39  1  0.008  0.769  0.508  1.0
  O  O40  1  0.784  0.997  0.899  1.0
  O  O41  1  0.265  0.004  0.950  1.0
  O  O42  1  0.508  0.269  0.992  1.0
  O  O43  1  0.235  0.004  0.450  1.0
  O  O44  1  0.569  0.996  0.654  1.0
  O  O45  1  0.216  0.497  0.101  1.0
  O  O46  1  0.512  0.245  0.498  1.0
  O  O47  1  0.729  0.292  0.741  1.0
  O  O48  1  0.284  0.497  0.601  1.0
  O  O49  1  0.735  0.504  0.050  1.0
  O  O50  1  0.789  0.716  0.263  1.0
  O  O51  1  0.492  0.769  0.008  1.0
[/CIF]
.
The material described by CaBaCo4O7 crystallizes in the orthorhombic Pna2_1 space group. Ba(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. Ca(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CaO6 octahedra that share corners with three equivalent Co(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, corners with three equivalent Co(3)O4 tetrahedra, and corners with three equivalent Co(4)O4 tetrahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form CoO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, and corners with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-65°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CoO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, and corners with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-66°. In the third Co site, Co(3) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form CoO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, and corners with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-63°. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form CoO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, and corners with two equivalent Co(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-58°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Co(3), and one Co(4) atom. In the second O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Co(1), and one Co(4) atom. In the third O site, O(7) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Co(1), and one Co(3) atom. In the fourth O site, O(1) is bonded to one Co(1), one Co(2), one Co(3), and one Co(4) atom to form corner-sharing OCo4 tetrahedra. In the fifth O site, O(2) is bonded to one Ba(1), one Ca(1), one Co(2), and one Co(4) atom to form distorted OBaCaCo2 tetrahedra that share corners with two equivalent O(1)Co4 tetrahedra, corners with three equivalent O(3)BaCaCo2 tetrahedra, and corners with three equivalent O(4)BaCaCo2 tetrahedra. In the sixth O site, O(3) is bonded to one Ba(1), one Ca(1), one Co(2), and one Co(3) atom to form distorted OBaCaCo2 tetrahedra that share corners with two equivalent O(1)Co4 tetrahedra, corners with three equivalent O(2)BaCaCo2 tetrahedra, and corners with three equivalent O(4)BaCaCo2 tetrahedra. In the seventh O site, O(4) is bonded to one Ba(1), one Ca(1), one Co(1), and one Co(2) atom to form distorted OBaCaCo2 tetrahedra that share corners with two equivalent O(1)Co4 tetrahedra, corners with three equivalent O(2)BaCaCo2 tetrahedra, and corners with three equivalent O(3)BaCaCo2 tetrahedra. is represented by the CIF file [CIF]
data_BaCaCo4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.400
_cell_length_b   10.301
_cell_length_c   11.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   732.020
_cell_formula_units_Z   4
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  0.505  0.997  0.164  1.0
  Ba  Ba1  1  0.005  0.497  0.336  1.0
  Ba  Ba2  1  0.995  0.997  0.664  1.0
  Ba  Ba3  1  0.495  0.497  0.836  1.0
  Ca  Ca4  1  0.505  0.127  0.826  1.0
  Ca  Ca5  1  0.495  0.627  0.174  1.0
  Ca  Ca6  1  0.995  0.127  0.326  1.0
  Ca  Ca7  1  0.005  0.627  0.674  1.0
  Co  Co8  1  0.238  0.819  0.421  1.0
  Co  Co9  1  0.738  0.319  0.079  1.0
  Co  Co10  1  0.998  0.812  0.174  1.0
  Co  Co11  1  0.251  0.306  0.586  1.0
  Co  Co12  1  0.749  0.806  0.414  1.0
  Co  Co13  1  0.249  0.306  0.086  1.0
  Co  Co14  1  0.502  0.812  0.674  1.0
  Co  Co15  1  0.497  0.554  0.502  1.0
  Co  Co16  1  0.498  0.312  0.326  1.0
  Co  Co17  1  0.997  0.054  0.998  1.0
  Co  Co18  1  0.762  0.319  0.579  1.0
  Co  Co19  1  0.003  0.554  0.002  1.0
  Co  Co20  1  0.002  0.312  0.826  1.0
  Co  Co21  1  0.503  0.054  0.498  1.0
  Co  Co22  1  0.751  0.806  0.914  1.0
  Co  Co23  1  0.262  0.819  0.921  1.0
  O  O24  1  0.488  0.745  0.502  1.0
  O  O25  1  0.069  0.496  0.846  1.0
  O  O26  1  0.431  0.496  0.346  1.0
  O  O27  1  0.931  0.996  0.154  1.0
  O  O28  1  0.211  0.216  0.737  1.0
  O  O29  1  0.988  0.245  0.998  1.0
  O  O30  1  0.271  0.792  0.259  1.0
  O  O31  1  0.771  0.292  0.241  1.0
  O  O32  1  0.716  0.997  0.399  1.0
  O  O33  1  0.289  0.216  0.237  1.0
  O  O34  1  0.711  0.716  0.763  1.0
  O  O35  1  0.012  0.745  0.002  1.0
  O  O36  1  0.765  0.504  0.550  1.0
  O  O37  1  0.992  0.269  0.492  1.0
  O  O38  1  0.229  0.792  0.759  1.0
  O  O39  1  0.008  0.769  0.508  1.0
  O  O40  1  0.784  0.997  0.899  1.0
  O  O41  1  0.265  0.004  0.950  1.0
  O  O42  1  0.508  0.269  0.992  1.0
  O  O43  1  0.235  0.004  0.450  1.0
  O  O44  1  0.569  0.996  0.654  1.0
  O  O45  1  0.216  0.497  0.101  1.0
  O  O46  1  0.512  0.245  0.498  1.0
  O  O47  1  0.729  0.292  0.741  1.0
  O  O48  1  0.284  0.497  0.601  1.0
  O  O49  1  0.735  0.504  0.050  1.0
  O  O50  1  0.789  0.716  0.263  1.0
  O  O51  1  0.492  0.769  0.008  1.0
[/CIF]
.