The material described by Ba2Pr2Co4O11 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Co(2)O6 octahedra, and faces with four equivalent Co(1)O5 square pyramids. Pr(1) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(4), two equivalent O(6), and four equivalent O(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form CoO5 square pyramids that share corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Co(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. In the second Co site, Co(2) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with four equivalent Co(2)O6 octahedra, corners with two equivalent Co(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Pr(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Pr(1), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form distorted OBa4Co2 octahedra that share corners with four equivalent O(5)Ba4Co2 octahedra, corners with eight equivalent O(4)Ba2Pr2Co2 octahedra, edges with two equivalent O(3)Ba4Co2 octahedra, and edges with two equivalent O(5)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Pr(1), and two equivalent Co(2) atoms to form distorted OBa2Pr2Co2 octahedra that share corners with two equivalent O(4)Ba2Pr2Co2 octahedra, corners with four equivalent O(3)Ba4Co2 octahedra, edges with two equivalent O(4)Ba2Pr2Co2 octahedra, and faces with two equivalent O(5)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 8-61°. In the fifth O site, O(5) is bonded to four equivalent Ba(1) and two equivalent Co(2) atoms to form distorted OBa4Co2 octahedra that share corners with four equivalent O(3)Ba4Co2 octahedra, edges with two equivalent O(3)Ba4Co2 octahedra, edges with two equivalent O(5)Ba4Co2 octahedra, and faces with four equivalent O(4)Ba2Pr2Co2 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded in a distorted linear geometry to four equivalent Pr(1) and two equivalent Co(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Pr2Co4O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.979
_cell_length_b   7.755
_cell_length_c   7.960
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   245.604
_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
  Ba  Ba0  1  0.500  0.000  0.249  1.0
  Ba  Ba1  1  0.500  0.000  0.751  1.0
  Pr  Pr2  1  0.500  0.500  0.269  1.0
  Pr  Pr3  1  0.500  0.500  0.731  1.0
  Co  Co4  1  0.000  0.747  0.000  1.0
  Co  Co5  1  0.000  0.253  0.000  1.0
  Co  Co6  1  0.000  0.749  0.500  1.0
  Co  Co7  1  0.000  0.251  0.500  1.0
  O  O8  1  0.500  0.694  0.000  1.0
  O  O9  1  0.500  0.306  0.000  1.0
  O  O10  1  0.000  0.708  0.228  1.0
  O  O11  1  0.000  0.708  0.772  1.0
  O  O12  1  0.000  0.292  0.772  1.0
  O  O13  1  0.000  0.292  0.228  1.0
  O  O14  1  0.000  0.000  0.000  1.0
  O  O15  1  0.500  0.731  0.500  1.0
  O  O16  1  0.500  0.269  0.500  1.0
  O  O17  1  0.000  0.000  0.500  1.0
  O  O18  1  0.000  0.500  0.500  1.0
[/CIF]
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The material described by Ba2Pr2Co4O11 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Co(2)O6 octahedra, and faces with four equivalent Co(1)O5 square pyramids. Pr(1) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(4), two equivalent O(6), and four equivalent O(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form CoO5 square pyramids that share corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Co(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. In the second Co site, Co(2) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with four equivalent Co(2)O6 octahedra, corners with two equivalent Co(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Pr(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Pr(1), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form distorted OBa4Co2 octahedra that share corners with four equivalent O(5)Ba4Co2 octahedra, corners with eight equivalent O(4)Ba2Pr2Co2 octahedra, edges with two equivalent O(3)Ba4Co2 octahedra, and edges with two equivalent O(5)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Pr(1), and two equivalent Co(2) atoms to form distorted OBa2Pr2Co2 octahedra that share corners with two equivalent O(4)Ba2Pr2Co2 octahedra, corners with four equivalent O(3)Ba4Co2 octahedra, edges with two equivalent O(4)Ba2Pr2Co2 octahedra, and faces with two equivalent O(5)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 8-61°. In the fifth O site, O(5) is bonded to four equivalent Ba(1) and two equivalent Co(2) atoms to form distorted OBa4Co2 octahedra that share corners with four equivalent O(3)Ba4Co2 octahedra, edges with two equivalent O(3)Ba4Co2 octahedra, edges with two equivalent O(5)Ba4Co2 octahedra, and faces with four equivalent O(4)Ba2Pr2Co2 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded in a distorted linear geometry to four equivalent Pr(1) and two equivalent Co(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Pr2Co4O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.979
_cell_length_b   7.755
_cell_length_c   7.960
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   245.604
_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
  Ba  Ba0  1  0.500  0.000  0.249  1.0
  Ba  Ba1  1  0.500  0.000  0.751  1.0
  Pr  Pr2  1  0.500  0.500  0.269  1.0
  Pr  Pr3  1  0.500  0.500  0.731  1.0
  Co  Co4  1  0.000  0.747  0.000  1.0
  Co  Co5  1  0.000  0.253  0.000  1.0
  Co  Co6  1  0.000  0.749  0.500  1.0
  Co  Co7  1  0.000  0.251  0.500  1.0
  O  O8  1  0.500  0.694  0.000  1.0
  O  O9  1  0.500  0.306  0.000  1.0
  O  O10  1  0.000  0.708  0.228  1.0
  O  O11  1  0.000  0.708  0.772  1.0
  O  O12  1  0.000  0.292  0.772  1.0
  O  O13  1  0.000  0.292  0.228  1.0
  O  O14  1  0.000  0.000  0.000  1.0
  O  O15  1  0.500  0.731  0.500  1.0
  O  O16  1  0.500  0.269  0.500  1.0
  O  O17  1  0.000  0.000  0.500  1.0
  O  O18  1  0.000  0.500  0.500  1.0
[/CIF]
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