The material described by La4Nb(CoO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. Nb(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Co(1)O6 octahedra and corners with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Co(3)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Nb(1), and one Co(1) atom. In the second O site, O(2) is bonded to one La(1), one La(2), one Co(2), and one Co(3) atom to form distorted corner-sharing OLa2Co2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Co(1), and one Co(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Nb(1), and one Co(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Co(1), and one Co(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Nb(1), and one Co(2) atom. is represented by the CIF card [CIF]
data_La4Nb(CoO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.629
_cell_length_b   5.738
_cell_length_c   8.032
_cell_angle_alpha   89.945
_cell_angle_beta   89.929
_cell_angle_gamma   89.512
_symmetry_Int_Tables_number   1
_cell_volume   259.408
_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
  La  La0  1  0.991  0.041  0.736  1.0
  La  La1  1  0.488  0.443  0.261  1.0
  La  La2  1  0.009  0.959  0.264  1.0
  La  La3  1  0.512  0.557  0.739  1.0
  Nb  Nb4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  Co  Co6  1  0.500  0.000  0.000  1.0
  Co  Co7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.094  0.474  0.757  1.0
  O  O9  1  0.595  0.032  0.250  1.0
  O  O10  1  0.906  0.526  0.243  1.0
  O  O11  1  0.405  0.968  0.750  1.0
  O  O12  1  0.795  0.792  0.547  1.0
  O  O13  1  0.285  0.697  0.051  1.0
  O  O14  1  0.205  0.208  0.453  1.0
  O  O15  1  0.715  0.303  0.949  1.0
  O  O16  1  0.694  0.282  0.547  1.0
  O  O17  1  0.198  0.213  0.054  1.0
  O  O18  1  0.306  0.718  0.453  1.0
  O  O19  1  0.802  0.787  0.946  1.0
[/CIF]
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The material described by La4Nb(CoO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. Nb(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Co(1)O6 octahedra and corners with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Co(3)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Nb(1), and one Co(1) atom. In the second O site, O(2) is bonded to one La(1), one La(2), one Co(2), and one Co(3) atom to form distorted corner-sharing OLa2Co2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Co(1), and one Co(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Nb(1), and one Co(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Co(1), and one Co(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Nb(1), and one Co(2) atom. is represented by the CIF card [CIF]
data_La4Nb(CoO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.629
_cell_length_b   5.738
_cell_length_c   8.032
_cell_angle_alpha   89.945
_cell_angle_beta   89.929
_cell_angle_gamma   89.512
_symmetry_Int_Tables_number   1
_cell_volume   259.408
_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
  La  La0  1  0.991  0.041  0.736  1.0
  La  La1  1  0.488  0.443  0.261  1.0
  La  La2  1  0.009  0.959  0.264  1.0
  La  La3  1  0.512  0.557  0.739  1.0
  Nb  Nb4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  Co  Co6  1  0.500  0.000  0.000  1.0
  Co  Co7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.094  0.474  0.757  1.0
  O  O9  1  0.595  0.032  0.250  1.0
  O  O10  1  0.906  0.526  0.243  1.0
  O  O11  1  0.405  0.968  0.750  1.0
  O  O12  1  0.795  0.792  0.547  1.0
  O  O13  1  0.285  0.697  0.051  1.0
  O  O14  1  0.205  0.208  0.453  1.0
  O  O15  1  0.715  0.303  0.949  1.0
  O  O16  1  0.694  0.282  0.547  1.0
  O  O17  1  0.198  0.213  0.054  1.0
  O  O18  1  0.306  0.718  0.453  1.0
  O  O19  1  0.802  0.787  0.946  1.0
[/CIF]
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