The material described by KLaYBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second K site, K(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. In the second La site, La(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form LaO12 cuboctahedra that share faces with four equivalent Y(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. Y(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form YO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 19-30°. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Y(1)O6 octahedra and faces with two equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 19-30°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(2), one La(2), one Y(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(1), one La(1), one La(2), one Y(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(1), one K(2), one La(2), one Y(1), and one Bi(1) atom. is represented by the CIF card [CIF]
data_KLaYBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.468
_cell_length_b   8.592
_cell_length_c   8.592
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   625.132
_cell_formula_units_Z   4
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  0.000  0.500  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  K  K2  1  0.000  0.500  0.000  1.0
  K  K3  1  0.000  0.000  0.500  1.0
  La  La4  1  0.000  0.500  0.500  1.0
  La  La5  1  0.500  0.000  0.000  1.0
  La  La6  1  0.000  0.000  0.000  1.0
  La  La7  1  0.500  0.500  0.500  1.0
  Y  Y8  1  0.250  0.250  0.250  1.0
  Y  Y9  1  0.750  0.750  0.250  1.0
  Y  Y10  1  0.750  0.250  0.750  1.0
  Y  Y11  1  0.250  0.750  0.750  1.0
  Bi  Bi12  1  0.750  0.750  0.750  1.0
  Bi  Bi13  1  0.250  0.250  0.750  1.0
  Bi  Bi14  1  0.250  0.750  0.250  1.0
  Bi  Bi15  1  0.750  0.250  0.250  1.0
  O  O16  1  0.994  0.211  0.275  1.0
  O  O17  1  0.006  0.789  0.275  1.0
  O  O18  1  0.006  0.211  0.725  1.0
  O  O19  1  0.994  0.789  0.725  1.0
  O  O20  1  0.282  0.994  0.191  1.0
  O  O21  1  0.282  0.006  0.809  1.0
  O  O22  1  0.718  0.006  0.191  1.0
  O  O23  1  0.718  0.994  0.809  1.0
  O  O24  1  0.208  0.259  0.993  1.0
  O  O25  1  0.792  0.259  0.007  1.0
  O  O26  1  0.208  0.741  0.007  1.0
  O  O27  1  0.792  0.741  0.993  1.0
  O  O28  1  0.506  0.289  0.225  1.0
  O  O29  1  0.494  0.711  0.225  1.0
  O  O30  1  0.494  0.289  0.775  1.0
  O  O31  1  0.506  0.711  0.775  1.0
  O  O32  1  0.218  0.506  0.309  1.0
  O  O33  1  0.218  0.494  0.691  1.0
  O  O34  1  0.782  0.494  0.309  1.0
  O  O35  1  0.782  0.506  0.691  1.0
  O  O36  1  0.292  0.241  0.507  1.0
  O  O37  1  0.708  0.241  0.493  1.0
  O  O38  1  0.292  0.759  0.493  1.0
  O  O39  1  0.708  0.759  0.507  1.0
[/CIF]
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The material described by KLaYBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second K site, K(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. In the second La site, La(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form LaO12 cuboctahedra that share faces with four equivalent Y(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. Y(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form YO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 19-30°. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Y(1)O6 octahedra and faces with two equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 19-30°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(2), one La(2), one Y(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(1), one La(1), one La(2), one Y(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(1), one K(2), one La(2), one Y(1), and one Bi(1) atom. is represented by the CIF card [CIF]
data_KLaYBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.468
_cell_length_b   8.592
_cell_length_c   8.592
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   625.132
_cell_formula_units_Z   4
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  0.000  0.500  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  K  K2  1  0.000  0.500  0.000  1.0
  K  K3  1  0.000  0.000  0.500  1.0
  La  La4  1  0.000  0.500  0.500  1.0
  La  La5  1  0.500  0.000  0.000  1.0
  La  La6  1  0.000  0.000  0.000  1.0
  La  La7  1  0.500  0.500  0.500  1.0
  Y  Y8  1  0.250  0.250  0.250  1.0
  Y  Y9  1  0.750  0.750  0.250  1.0
  Y  Y10  1  0.750  0.250  0.750  1.0
  Y  Y11  1  0.250  0.750  0.750  1.0
  Bi  Bi12  1  0.750  0.750  0.750  1.0
  Bi  Bi13  1  0.250  0.250  0.750  1.0
  Bi  Bi14  1  0.250  0.750  0.250  1.0
  Bi  Bi15  1  0.750  0.250  0.250  1.0
  O  O16  1  0.994  0.211  0.275  1.0
  O  O17  1  0.006  0.789  0.275  1.0
  O  O18  1  0.006  0.211  0.725  1.0
  O  O19  1  0.994  0.789  0.725  1.0
  O  O20  1  0.282  0.994  0.191  1.0
  O  O21  1  0.282  0.006  0.809  1.0
  O  O22  1  0.718  0.006  0.191  1.0
  O  O23  1  0.718  0.994  0.809  1.0
  O  O24  1  0.208  0.259  0.993  1.0
  O  O25  1  0.792  0.259  0.007  1.0
  O  O26  1  0.208  0.741  0.007  1.0
  O  O27  1  0.792  0.741  0.993  1.0
  O  O28  1  0.506  0.289  0.225  1.0
  O  O29  1  0.494  0.711  0.225  1.0
  O  O30  1  0.494  0.289  0.775  1.0
  O  O31  1  0.506  0.711  0.775  1.0
  O  O32  1  0.218  0.506  0.309  1.0
  O  O33  1  0.218  0.494  0.691  1.0
  O  O34  1  0.782  0.494  0.309  1.0
  O  O35  1  0.782  0.506  0.691  1.0
  O  O36  1  0.292  0.241  0.507  1.0
  O  O37  1  0.708  0.241  0.493  1.0
  O  O38  1  0.292  0.759  0.493  1.0
  O  O39  1  0.708  0.759  0.507  1.0
[/CIF]
.