The crystal structure described by KLaNb2O7 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded in a 6-coordinate geometry to two equivalent O(5) and four equivalent O(6) atoms. La(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(7) atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(6), one O(7), two equivalent O(1), and two equivalent O(4) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(2) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Nb(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to four equivalent K(1) and one Nb(2) atom. In the seventh O site, O(7) is bonded to four equivalent La(1), one Nb(1), and one Nb(2) atom to form a mixture of corner and edge-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_KLaNb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.933
_cell_length_b   3.946
_cell_length_c   11.356
_cell_angle_alpha   79.995
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   173.545
_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  0.000  0.234  0.532  1.0
  La  La1  1  0.000  0.999  0.002  1.0
  Nb  Nb2  1  0.500  0.397  0.207  1.0
  Nb  Nb3  1  0.500  0.602  0.796  1.0
  O  O4  1  0.500  0.084  0.831  1.0
  O  O5  1  0.500  0.917  0.166  1.0
  O  O6  1  0.000  0.417  0.166  1.0
  O  O7  1  0.000  0.584  0.833  1.0
  O  O8  1  0.500  0.316  0.367  1.0
  O  O9  1  0.500  0.684  0.633  1.0
  O  O10  1  0.500  0.501  0.999  1.0
[/CIF]
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The crystal structure described by KLaNb2O7 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded in a 6-coordinate geometry to two equivalent O(5) and four equivalent O(6) atoms. La(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(7) atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(6), one O(7), two equivalent O(1), and two equivalent O(4) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(2) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Nb(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to four equivalent K(1) and one Nb(2) atom. In the seventh O site, O(7) is bonded to four equivalent La(1), one Nb(1), and one Nb(2) atom to form a mixture of corner and edge-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_KLaNb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.933
_cell_length_b   3.946
_cell_length_c   11.356
_cell_angle_alpha   79.995
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   173.545
_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  0.000  0.234  0.532  1.0
  La  La1  1  0.000  0.999  0.002  1.0
  Nb  Nb2  1  0.500  0.397  0.207  1.0
  Nb  Nb3  1  0.500  0.602  0.796  1.0
  O  O4  1  0.500  0.084  0.831  1.0
  O  O5  1  0.500  0.917  0.166  1.0
  O  O6  1  0.000  0.417  0.166  1.0
  O  O7  1  0.000  0.584  0.833  1.0
  O  O8  1  0.500  0.316  0.367  1.0
  O  O9  1  0.500  0.684  0.633  1.0
  O  O10  1  0.500  0.501  0.999  1.0
[/CIF]
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