The material described by KLaTaAlO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. K(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent La(1)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, faces with four equivalent K(1)O12 cuboctahedra, faces with four equivalent Ta(1)O6 octahedra, and faces with four equivalent Al(1)O6 octahedra. La(1) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, faces with four equivalent Ta(1)O6 octahedra, and faces with four equivalent Al(1)O6 octahedra. Ta(1) is bonded to one O(2), one O(4), and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-10°. Al(1) is bonded to one O(2), one O(4), and four equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent La(1), and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent K(1), one Ta(1), and one Al(1) atom. In the third O site, O(3) is bonded to two equivalent K(1), two equivalent La(1), and two equivalent Al(1) atoms to form a mixture of distorted edge, face, and corner-sharing OK2La2Al2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent La(1), one Ta(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KLaTaAlO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.965
_cell_length_b   3.965
_cell_length_c   7.866
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   123.686
_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  0.500  0.500  0.267  1.0
  La  La1  1  0.500  0.500  0.711  1.0
  Ta  Ta2  1  0.000  0.000  0.008  1.0
  Al  Al3  1  0.000  0.000  0.497  1.0
  O  O4  1  0.000  0.500  0.987  1.0
  O  O5  1  0.000  0.000  0.253  1.0
  O  O6  1  0.500  0.000  0.987  1.0
  O  O7  1  0.000  0.500  0.520  1.0
  O  O8  1  0.500  0.000  0.520  1.0
  O  O9  1  0.000  0.000  0.749  1.0
[/CIF]
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The material described by KLaTaAlO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. K(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent La(1)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, faces with four equivalent K(1)O12 cuboctahedra, faces with four equivalent Ta(1)O6 octahedra, and faces with four equivalent Al(1)O6 octahedra. La(1) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, faces with four equivalent Ta(1)O6 octahedra, and faces with four equivalent Al(1)O6 octahedra. Ta(1) is bonded to one O(2), one O(4), and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-10°. Al(1) is bonded to one O(2), one O(4), and four equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent La(1), and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent K(1), one Ta(1), and one Al(1) atom. In the third O site, O(3) is bonded to two equivalent K(1), two equivalent La(1), and two equivalent Al(1) atoms to form a mixture of distorted edge, face, and corner-sharing OK2La2Al2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent La(1), one Ta(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KLaTaAlO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.965
_cell_length_b   3.965
_cell_length_c   7.866
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   123.686
_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  0.500  0.500  0.267  1.0
  La  La1  1  0.500  0.500  0.711  1.0
  Ta  Ta2  1  0.000  0.000  0.008  1.0
  Al  Al3  1  0.000  0.000  0.497  1.0
  O  O4  1  0.000  0.500  0.987  1.0
  O  O5  1  0.000  0.000  0.253  1.0
  O  O6  1  0.500  0.000  0.987  1.0
  O  O7  1  0.000  0.500  0.520  1.0
  O  O8  1  0.500  0.000  0.520  1.0
  O  O9  1  0.000  0.000  0.749  1.0
[/CIF]
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