The material described by BaNd3(CoO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to one O(7), one O(8), two equivalent O(3), and two equivalent O(4) atoms. In the third Nd site, Nd(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 10-24°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 10-26°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Nd(1), one Nd(3), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Nd(1), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Nd(2), one Nd(3), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), one Nd(2), one Nd(3), one Co(1), and one Co(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Nd(1), and two equivalent Co(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Nd(1), and two equivalent Co(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), and two equivalent Co(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNd3(CoO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.883
_cell_length_b   5.474
_cell_length_c   5.499
_cell_angle_alpha   89.191
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.255
_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  0.501  0.514  1.0
  Nd  Nd1  1  0.500  0.012  0.035  1.0
  Nd  Nd2  1  0.000  0.506  0.464  1.0
  Nd  Nd3  1  0.000  0.996  0.973  1.0
  Co  Co4  1  0.248  0.003  0.503  1.0
  Co  Co5  1  0.753  0.498  0.997  1.0
  Co  Co6  1  0.752  0.003  0.503  1.0
  Co  Co7  1  0.247  0.498  0.997  1.0
  O  O8  1  0.281  0.218  0.796  1.0
  O  O9  1  0.733  0.253  0.262  1.0
  O  O10  1  0.797  0.760  0.221  1.0
  O  O11  1  0.202  0.732  0.725  1.0
  O  O12  1  0.203  0.760  0.221  1.0
  O  O13  1  0.798  0.732  0.725  1.0
  O  O14  1  0.719  0.218  0.796  1.0
  O  O15  1  0.267  0.253  0.262  1.0
  O  O16  1  0.500  0.581  0.002  1.0
  O  O17  1  0.500  0.970  0.475  1.0
  O  O18  1  0.000  0.430  0.007  1.0
  O  O19  1  0.000  0.077  0.523  1.0
[/CIF]
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The material described by BaNd3(CoO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to one O(7), one O(8), two equivalent O(3), and two equivalent O(4) atoms. In the third Nd site, Nd(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 10-24°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 10-26°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Nd(1), one Nd(3), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Nd(1), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Nd(2), one Nd(3), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), one Nd(2), one Nd(3), one Co(1), and one Co(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Nd(1), and two equivalent Co(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Nd(1), and two equivalent Co(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), and two equivalent Co(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNd3(CoO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.883
_cell_length_b   5.474
_cell_length_c   5.499
_cell_angle_alpha   89.191
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.255
_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  0.501  0.514  1.0
  Nd  Nd1  1  0.500  0.012  0.035  1.0
  Nd  Nd2  1  0.000  0.506  0.464  1.0
  Nd  Nd3  1  0.000  0.996  0.973  1.0
  Co  Co4  1  0.248  0.003  0.503  1.0
  Co  Co5  1  0.753  0.498  0.997  1.0
  Co  Co6  1  0.752  0.003  0.503  1.0
  Co  Co7  1  0.247  0.498  0.997  1.0
  O  O8  1  0.281  0.218  0.796  1.0
  O  O9  1  0.733  0.253  0.262  1.0
  O  O10  1  0.797  0.760  0.221  1.0
  O  O11  1  0.202  0.732  0.725  1.0
  O  O12  1  0.203  0.760  0.221  1.0
  O  O13  1  0.798  0.732  0.725  1.0
  O  O14  1  0.719  0.218  0.796  1.0
  O  O15  1  0.267  0.253  0.262  1.0
  O  O16  1  0.500  0.581  0.002  1.0
  O  O17  1  0.500  0.970  0.475  1.0
  O  O18  1  0.000  0.430  0.007  1.0
  O  O19  1  0.000  0.077  0.523  1.0
[/CIF]
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