The crystal structure described by CaNb4O14 crystallizes in the trigonal R-3m space group. Ca(1) is bonded to two equivalent O(1) and six equivalent O(2) atoms to form CaO8 hexagonal bipyramids that share edges with six equivalent Nb(2)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the second Nb site, Nb(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with two equivalent Ca(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 37-42°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ca(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Nb(2) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. is represented by the CIF file [CIF]
data_CaNb4O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.584
_cell_length_b   7.584
_cell_length_c   7.584
_cell_angle_alpha   59.160
_cell_angle_beta   59.160
_cell_angle_gamma   59.160
_symmetry_Int_Tables_number   1
_cell_volume   302.541
_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
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  Nb  Nb2  1  0.500  0.000  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.500  1.0
  Nb  Nb4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.367  0.367  0.367  1.0
  O  O6  1  0.633  0.633  0.633  1.0
  O  O7  1  0.921  0.317  0.317  1.0
  O  O8  1  0.311  0.941  0.941  1.0
  O  O9  1  0.317  0.317  0.921  1.0
  O  O10  1  0.941  0.941  0.311  1.0
  O  O11  1  0.941  0.311  0.941  1.0
  O  O12  1  0.317  0.921  0.317  1.0
  O  O13  1  0.079  0.683  0.683  1.0
  O  O14  1  0.689  0.059  0.059  1.0
  O  O15  1  0.683  0.683  0.079  1.0
  O  O16  1  0.059  0.059  0.689  1.0
  O  O17  1  0.059  0.689  0.059  1.0
  O  O18  1  0.683  0.079  0.683  1.0
[/CIF]
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The crystal structure described by CaNb4O14 crystallizes in the trigonal R-3m space group. Ca(1) is bonded to two equivalent O(1) and six equivalent O(2) atoms to form CaO8 hexagonal bipyramids that share edges with six equivalent Nb(2)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the second Nb site, Nb(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with two equivalent Ca(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 37-42°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ca(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Nb(2) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. is represented by the CIF file [CIF]
data_CaNb4O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.584
_cell_length_b   7.584
_cell_length_c   7.584
_cell_angle_alpha   59.160
_cell_angle_beta   59.160
_cell_angle_gamma   59.160
_symmetry_Int_Tables_number   1
_cell_volume   302.541
_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
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  Nb  Nb2  1  0.500  0.000  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.500  1.0
  Nb  Nb4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.367  0.367  0.367  1.0
  O  O6  1  0.633  0.633  0.633  1.0
  O  O7  1  0.921  0.317  0.317  1.0
  O  O8  1  0.311  0.941  0.941  1.0
  O  O9  1  0.317  0.317  0.921  1.0
  O  O10  1  0.941  0.941  0.311  1.0
  O  O11  1  0.941  0.311  0.941  1.0
  O  O12  1  0.317  0.921  0.317  1.0
  O  O13  1  0.079  0.683  0.683  1.0
  O  O14  1  0.689  0.059  0.059  1.0
  O  O15  1  0.683  0.683  0.079  1.0
  O  O16  1  0.059  0.059  0.689  1.0
  O  O17  1  0.059  0.689  0.059  1.0
  O  O18  1  0.683  0.079  0.683  1.0
[/CIF]
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