The material structure described by Ca2Nd2Nb3FeO14 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(5), and four equivalent O(3) atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent Ca(2)O8 hexagonal bipyramids, edges with four equivalent Nd(1)O8 hexagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Nb(2)O6 octahedra. In the second Ca site, Ca(2) is bonded to two equivalent O(1), two equivalent O(5), and four equivalent O(4) atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent Ca(1)O8 hexagonal bipyramids, edges with four equivalent Nd(1)O8 hexagonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Nb(2)O6 octahedra. Nd(1) is bonded to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent Ca(1)O8 hexagonal bipyramids, edges with two equivalent Ca(2)O8 hexagonal bipyramids, edges with two equivalent Nd(1)O8 hexagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, edges with two equivalent Ca(1)O8 hexagonal bipyramids, and edges with four equivalent Nd(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-48°. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ca(1)O8 hexagonal bipyramids, edges with two equivalent Ca(2)O8 hexagonal bipyramids, and edges with two equivalent Nd(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 42-46°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, edges with two equivalent Ca(2)O8 hexagonal bipyramids, and edges with four equivalent Nd(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 46-48°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), and two equivalent Nb(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nd(1), one Nb(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(1), one Nb(1), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Nd(1), one Nb(2), and one Fe(1) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), and two equivalent Nd(1) atoms to form corner-sharing OCa2Nd2 tetrahedra. is represented by the CIF file [CIF]
data_Ca2Nd2Nb3FeO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.416
_cell_length_b   7.416
_cell_length_c   7.373
_cell_angle_alpha   60.881
_cell_angle_beta   60.881
_cell_angle_gamma   61.142
_symmetry_Int_Tables_number   1
_cell_volume   292.992
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.500  0.500  0.000  1.0
  Nd  Nd2  1  0.000  0.500  0.500  1.0
  Nd  Nd3  1  0.500  0.000  0.500  1.0
  Nb  Nb4  1  0.000  0.000  0.500  1.0
  Nb  Nb5  1  0.500  0.000  0.000  1.0
  Nb  Nb6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.681  0.681  0.069  1.0
  O  O9  1  0.077  0.077  0.671  1.0
  O  O10  1  0.070  0.679  0.676  1.0
  O  O11  1  0.675  0.070  0.078  1.0
  O  O12  1  0.070  0.675  0.078  1.0
  O  O13  1  0.679  0.070  0.676  1.0
  O  O14  1  0.319  0.319  0.931  1.0
  O  O15  1  0.923  0.923  0.329  1.0
  O  O16  1  0.930  0.321  0.324  1.0
  O  O17  1  0.325  0.930  0.922  1.0
  O  O18  1  0.930  0.325  0.922  1.0
  O  O19  1  0.321  0.930  0.324  1.0
  O  O20  1  0.625  0.625  0.625  1.0
  O  O21  1  0.375  0.375  0.375  1.0
[/CIF]
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The material structure described by Ca2Nd2Nb3FeO14 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(5), and four equivalent O(3) atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent Ca(2)O8 hexagonal bipyramids, edges with four equivalent Nd(1)O8 hexagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Nb(2)O6 octahedra. In the second Ca site, Ca(2) is bonded to two equivalent O(1), two equivalent O(5), and four equivalent O(4) atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent Ca(1)O8 hexagonal bipyramids, edges with four equivalent Nd(1)O8 hexagonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Nb(2)O6 octahedra. Nd(1) is bonded to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent Ca(1)O8 hexagonal bipyramids, edges with two equivalent Ca(2)O8 hexagonal bipyramids, edges with two equivalent Nd(1)O8 hexagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, edges with two equivalent Ca(1)O8 hexagonal bipyramids, and edges with four equivalent Nd(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-48°. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ca(1)O8 hexagonal bipyramids, edges with two equivalent Ca(2)O8 hexagonal bipyramids, and edges with two equivalent Nd(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 42-46°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, edges with two equivalent Ca(2)O8 hexagonal bipyramids, and edges with four equivalent Nd(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 46-48°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), and two equivalent Nb(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nd(1), one Nb(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(1), one Nb(1), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Nd(1), one Nb(2), and one Fe(1) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), and two equivalent Nd(1) atoms to form corner-sharing OCa2Nd2 tetrahedra. is represented by the CIF file [CIF]
data_Ca2Nd2Nb3FeO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.416
_cell_length_b   7.416
_cell_length_c   7.373
_cell_angle_alpha   60.881
_cell_angle_beta   60.881
_cell_angle_gamma   61.142
_symmetry_Int_Tables_number   1
_cell_volume   292.992
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.500  0.500  0.000  1.0
  Nd  Nd2  1  0.000  0.500  0.500  1.0
  Nd  Nd3  1  0.500  0.000  0.500  1.0
  Nb  Nb4  1  0.000  0.000  0.500  1.0
  Nb  Nb5  1  0.500  0.000  0.000  1.0
  Nb  Nb6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.681  0.681  0.069  1.0
  O  O9  1  0.077  0.077  0.671  1.0
  O  O10  1  0.070  0.679  0.676  1.0
  O  O11  1  0.675  0.070  0.078  1.0
  O  O12  1  0.070  0.675  0.078  1.0
  O  O13  1  0.679  0.070  0.676  1.0
  O  O14  1  0.319  0.319  0.931  1.0
  O  O15  1  0.923  0.923  0.329  1.0
  O  O16  1  0.930  0.321  0.324  1.0
  O  O17  1  0.325  0.930  0.922  1.0
  O  O18  1  0.930  0.325  0.922  1.0
  O  O19  1  0.321  0.930  0.324  1.0
  O  O20  1  0.625  0.625  0.625  1.0
  O  O21  1  0.375  0.375  0.375  1.0
[/CIF]
.