The crystal structure described by KGdNb4O12 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded in a distorted q6 geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(5) atoms. Gd(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Nb(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 13-35°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one K(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted square co-planar geometry to one K(1), one Gd(1), and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Gd(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Gd(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_KGdNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.602
_cell_length_b   5.602
_cell_length_c   7.972
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.415
_symmetry_Int_Tables_number   1
_cell_volume   250.176
_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
  K  K0  1  0.016  0.984  0.500  1.0
  Gd  Gd1  1  0.473  0.527  0.000  1.0
  Nb  Nb2  1  0.510  0.998  0.252  1.0
  Nb  Nb3  1  0.510  0.998  0.748  1.0
  Nb  Nb4  1  0.002  0.490  0.748  1.0
  Nb  Nb5  1  0.002  0.490  0.252  1.0
  O  O6  1  0.222  0.223  0.238  1.0
  O  O7  1  0.777  0.778  0.238  1.0
  O  O8  1  0.777  0.778  0.762  1.0
  O  O9  1  0.222  0.223  0.762  1.0
  O  O10  1  0.286  0.714  0.266  1.0
  O  O11  1  0.703  0.297  0.197  1.0
  O  O12  1  0.703  0.297  0.803  1.0
  O  O13  1  0.286  0.714  0.734  1.0
  O  O14  1  0.474  0.945  0.000  1.0
  O  O15  1  0.528  0.035  0.500  1.0
  O  O16  1  0.055  0.526  0.000  1.0
  O  O17  1  0.965  0.472  0.500  1.0
[/CIF]
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The crystal structure described by KGdNb4O12 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded in a distorted q6 geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(5) atoms. Gd(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Nb(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 13-35°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one K(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted square co-planar geometry to one K(1), one Gd(1), and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Gd(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Gd(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_KGdNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.602
_cell_length_b   5.602
_cell_length_c   7.972
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.415
_symmetry_Int_Tables_number   1
_cell_volume   250.176
_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
  K  K0  1  0.016  0.984  0.500  1.0
  Gd  Gd1  1  0.473  0.527  0.000  1.0
  Nb  Nb2  1  0.510  0.998  0.252  1.0
  Nb  Nb3  1  0.510  0.998  0.748  1.0
  Nb  Nb4  1  0.002  0.490  0.748  1.0
  Nb  Nb5  1  0.002  0.490  0.252  1.0
  O  O6  1  0.222  0.223  0.238  1.0
  O  O7  1  0.777  0.778  0.238  1.0
  O  O8  1  0.777  0.778  0.762  1.0
  O  O9  1  0.222  0.223  0.762  1.0
  O  O10  1  0.286  0.714  0.266  1.0
  O  O11  1  0.703  0.297  0.197  1.0
  O  O12  1  0.703  0.297  0.803  1.0
  O  O13  1  0.286  0.714  0.734  1.0
  O  O14  1  0.474  0.945  0.000  1.0
  O  O15  1  0.528  0.035  0.500  1.0
  O  O16  1  0.055  0.526  0.000  1.0
  O  O17  1  0.965  0.472  0.500  1.0
[/CIF]
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