The crystal structure described by Ca2Nd2Nb3FeO14 crystallizes in the monoclinic P2/c 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(2), two equivalent O(3), and two equivalent O(7) atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent Ca(2)O8 hexagonal bipyramids, edges with two equivalent Nd(1)O8 hexagonal bipyramids, edges with two equivalent Nd(2)O8 hexagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Nb(3)O6 octahedra. In the second Ca site, Ca(2) is bonded to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent Ca(1)O8 hexagonal bipyramids, edges with two equivalent Nd(1)O8 hexagonal bipyramids, edges with two equivalent Nd(2)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 Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(7) 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(2)O8 hexagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second Nd site, Nd(2) is bonded to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) 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(2)O6 octahedra, edges with two equivalent Nb(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(3)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 44-45°. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(3)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(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-46°. In the third Nb site, Nb(3) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(7) 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 Nd(1)O8 hexagonal bipyramids, and edges with two equivalent Nd(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 45-46°. Fe(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, edges with two equivalent Ca(2)O8 hexagonal bipyramids, edges with two equivalent Nd(1)O8 hexagonal bipyramids, and edges with two equivalent Nd(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 45-46°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(2), one Nb(2), and one Nb(3) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), one Nd(1), and one Nd(2) atom to form corner-sharing OCa2Nd2 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Nd(1), one Nb(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Nb(3), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(2), one Nd(2), one Nb(2), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(1), one Nb(1), and one Nb(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Nd2Nb3FeO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.405
_cell_length_b   7.500
_cell_length_c   12.884
_cell_angle_alpha   54.981
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   586.019
_cell_formula_units_Z   2
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  0.743  0.500  0.250  1.0
  Ca  Ca2  1  0.257  0.500  0.750  1.0
  Ca  Ca3  1  0.500  0.500  0.000  1.0
  Nd  Nd4  1  0.258  0.000  0.750  1.0
  Nd  Nd5  1  0.742  0.000  0.250  1.0
  Nd  Nd6  1  0.000  0.500  0.500  1.0
  Nd  Nd7  1  0.000  0.500  0.000  1.0
  Nb  Nb8  1  0.500  0.000  0.000  1.0
  Nb  Nb9  1  0.500  0.000  0.500  1.0
  Nb  Nb10  1  0.762  0.500  0.750  1.0
  Nb  Nb11  1  0.763  0.000  0.750  1.0
  Nb  Nb12  1  0.238  0.500  0.250  1.0
  Nb  Nb13  1  0.237  0.000  0.250  1.0
  Fe  Fe14  1  0.000  0.000  0.000  1.0
  Fe  Fe15  1  0.000  0.000  0.500  1.0
  O  O16  1  0.445  0.321  0.373  1.0
  O  O17  1  0.755  0.324  0.676  1.0
  O  O18  1  0.747  0.626  0.374  1.0
  O  O19  1  0.748  0.933  0.073  1.0
  O  O20  1  0.953  0.924  0.874  1.0
  O  O21  1  0.948  0.327  0.876  1.0
  O  O22  1  0.953  0.076  0.626  1.0
  O  O23  1  0.052  0.327  0.376  1.0
  O  O24  1  0.245  0.324  0.176  1.0
  O  O25  1  0.252  0.067  0.927  1.0
  O  O26  1  0.253  0.626  0.874  1.0
  O  O27  1  0.245  0.676  0.324  1.0
  O  O28  1  0.252  0.933  0.573  1.0
  O  O29  1  0.447  0.934  0.371  1.0
  O  O30  1  0.445  0.679  0.127  1.0
  O  O31  1  0.447  0.066  0.129  1.0
  O  O32  1  0.553  0.066  0.629  1.0
  O  O33  1  0.553  0.934  0.871  1.0
  O  O34  1  0.555  0.321  0.873  1.0
  O  O35  1  0.748  0.067  0.427  1.0
  O  O36  1  0.755  0.676  0.824  1.0
  O  O37  1  0.747  0.374  0.126  1.0
  O  O38  1  0.948  0.673  0.624  1.0
  O  O39  1  0.047  0.924  0.374  1.0
  O  O40  1  0.052  0.673  0.124  1.0
  O  O41  1  0.047  0.076  0.126  1.0
  O  O42  1  0.253  0.374  0.626  1.0
  O  O43  1  0.555  0.679  0.627  1.0
[/CIF]
.
The crystal structure described by Ca2Nd2Nb3FeO14 crystallizes in the monoclinic P2/c 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(2), two equivalent O(3), and two equivalent O(7) atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent Ca(2)O8 hexagonal bipyramids, edges with two equivalent Nd(1)O8 hexagonal bipyramids, edges with two equivalent Nd(2)O8 hexagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Nb(3)O6 octahedra. In the second Ca site, Ca(2) is bonded to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent Ca(1)O8 hexagonal bipyramids, edges with two equivalent Nd(1)O8 hexagonal bipyramids, edges with two equivalent Nd(2)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 Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(7) 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(2)O8 hexagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second Nd site, Nd(2) is bonded to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) 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(2)O6 octahedra, edges with two equivalent Nb(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(3)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 44-45°. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(3)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(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-46°. In the third Nb site, Nb(3) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(7) 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 Nd(1)O8 hexagonal bipyramids, and edges with two equivalent Nd(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 45-46°. Fe(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, edges with two equivalent Ca(2)O8 hexagonal bipyramids, edges with two equivalent Nd(1)O8 hexagonal bipyramids, and edges with two equivalent Nd(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 45-46°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(2), one Nb(2), and one Nb(3) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), one Nd(1), and one Nd(2) atom to form corner-sharing OCa2Nd2 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Nd(1), one Nb(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Nb(3), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(2), one Nd(2), one Nb(2), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Nd(1), one Nb(1), and one Nb(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Nd2Nb3FeO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.405
_cell_length_b   7.500
_cell_length_c   12.884
_cell_angle_alpha   54.981
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   586.019
_cell_formula_units_Z   2
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  0.743  0.500  0.250  1.0
  Ca  Ca2  1  0.257  0.500  0.750  1.0
  Ca  Ca3  1  0.500  0.500  0.000  1.0
  Nd  Nd4  1  0.258  0.000  0.750  1.0
  Nd  Nd5  1  0.742  0.000  0.250  1.0
  Nd  Nd6  1  0.000  0.500  0.500  1.0
  Nd  Nd7  1  0.000  0.500  0.000  1.0
  Nb  Nb8  1  0.500  0.000  0.000  1.0
  Nb  Nb9  1  0.500  0.000  0.500  1.0
  Nb  Nb10  1  0.762  0.500  0.750  1.0
  Nb  Nb11  1  0.763  0.000  0.750  1.0
  Nb  Nb12  1  0.238  0.500  0.250  1.0
  Nb  Nb13  1  0.237  0.000  0.250  1.0
  Fe  Fe14  1  0.000  0.000  0.000  1.0
  Fe  Fe15  1  0.000  0.000  0.500  1.0
  O  O16  1  0.445  0.321  0.373  1.0
  O  O17  1  0.755  0.324  0.676  1.0
  O  O18  1  0.747  0.626  0.374  1.0
  O  O19  1  0.748  0.933  0.073  1.0
  O  O20  1  0.953  0.924  0.874  1.0
  O  O21  1  0.948  0.327  0.876  1.0
  O  O22  1  0.953  0.076  0.626  1.0
  O  O23  1  0.052  0.327  0.376  1.0
  O  O24  1  0.245  0.324  0.176  1.0
  O  O25  1  0.252  0.067  0.927  1.0
  O  O26  1  0.253  0.626  0.874  1.0
  O  O27  1  0.245  0.676  0.324  1.0
  O  O28  1  0.252  0.933  0.573  1.0
  O  O29  1  0.447  0.934  0.371  1.0
  O  O30  1  0.445  0.679  0.127  1.0
  O  O31  1  0.447  0.066  0.129  1.0
  O  O32  1  0.553  0.066  0.629  1.0
  O  O33  1  0.553  0.934  0.871  1.0
  O  O34  1  0.555  0.321  0.873  1.0
  O  O35  1  0.748  0.067  0.427  1.0
  O  O36  1  0.755  0.676  0.824  1.0
  O  O37  1  0.747  0.374  0.126  1.0
  O  O38  1  0.948  0.673  0.624  1.0
  O  O39  1  0.047  0.924  0.374  1.0
  O  O40  1  0.052  0.673  0.124  1.0
  O  O41  1  0.047  0.076  0.126  1.0
  O  O42  1  0.253  0.374  0.626  1.0
  O  O43  1  0.555  0.679  0.627  1.0
[/CIF]
.