The material described by BaCaLaBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share faces with four equivalent Ca(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-33°. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second La site, La(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. 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 Ca(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ca(1), one La(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one La(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ca(1), one La(2), and one Bi(1) atom. is represented by the CIF file [CIF]
data_BaCaLaBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.624
_cell_length_b   8.648
_cell_length_c   8.589
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   640.543
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.500  0.500  0.000  1.0
  Ba  Ba3  1  0.000  0.000  0.500  1.0
  Ca  Ca4  1  0.250  0.250  0.250  1.0
  Ca  Ca5  1  0.750  0.750  0.250  1.0
  Ca  Ca6  1  0.750  0.250  0.750  1.0
  Ca  Ca7  1  0.250  0.750  0.750  1.0
  La  La8  1  0.000  0.500  0.500  1.0
  La  La9  1  0.500  0.000  0.500  1.0
  La  La10  1  0.500  0.000  0.000  1.0
  La  La11  1  0.000  0.500  0.000  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  0.991  0.225  0.287  1.0
  O  O17  1  0.009  0.775  0.287  1.0
  O  O18  1  0.009  0.225  0.713  1.0
  O  O19  1  0.991  0.775  0.713  1.0
  O  O20  1  0.289  0.989  0.190  1.0
  O  O21  1  0.289  0.011  0.810  1.0
  O  O22  1  0.711  0.011  0.190  1.0
  O  O23  1  0.711  0.989  0.810  1.0
  O  O24  1  0.201  0.306  0.989  1.0
  O  O25  1  0.799  0.306  0.011  1.0
  O  O26  1  0.201  0.694  0.011  1.0
  O  O27  1  0.799  0.694  0.989  1.0
  O  O28  1  0.509  0.275  0.213  1.0
  O  O29  1  0.491  0.725  0.213  1.0
  O  O30  1  0.491  0.275  0.787  1.0
  O  O31  1  0.509  0.725  0.787  1.0
  O  O32  1  0.211  0.511  0.310  1.0
  O  O33  1  0.211  0.489  0.690  1.0
  O  O34  1  0.789  0.489  0.310  1.0
  O  O35  1  0.789  0.511  0.690  1.0
  O  O36  1  0.299  0.194  0.511  1.0
  O  O37  1  0.701  0.194  0.489  1.0
  O  O38  1  0.299  0.806  0.489  1.0
  O  O39  1  0.701  0.806  0.511  1.0
[/CIF]
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The material described by BaCaLaBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share faces with four equivalent Ca(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-33°. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second La site, La(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. 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 Ca(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ca(1), one La(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one La(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ca(1), one La(2), and one Bi(1) atom. is represented by the CIF file [CIF]
data_BaCaLaBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.624
_cell_length_b   8.648
_cell_length_c   8.589
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   640.543
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.500  0.500  0.000  1.0
  Ba  Ba3  1  0.000  0.000  0.500  1.0
  Ca  Ca4  1  0.250  0.250  0.250  1.0
  Ca  Ca5  1  0.750  0.750  0.250  1.0
  Ca  Ca6  1  0.750  0.250  0.750  1.0
  Ca  Ca7  1  0.250  0.750  0.750  1.0
  La  La8  1  0.000  0.500  0.500  1.0
  La  La9  1  0.500  0.000  0.500  1.0
  La  La10  1  0.500  0.000  0.000  1.0
  La  La11  1  0.000  0.500  0.000  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  0.991  0.225  0.287  1.0
  O  O17  1  0.009  0.775  0.287  1.0
  O  O18  1  0.009  0.225  0.713  1.0
  O  O19  1  0.991  0.775  0.713  1.0
  O  O20  1  0.289  0.989  0.190  1.0
  O  O21  1  0.289  0.011  0.810  1.0
  O  O22  1  0.711  0.011  0.190  1.0
  O  O23  1  0.711  0.989  0.810  1.0
  O  O24  1  0.201  0.306  0.989  1.0
  O  O25  1  0.799  0.306  0.011  1.0
  O  O26  1  0.201  0.694  0.011  1.0
  O  O27  1  0.799  0.694  0.989  1.0
  O  O28  1  0.509  0.275  0.213  1.0
  O  O29  1  0.491  0.725  0.213  1.0
  O  O30  1  0.491  0.275  0.787  1.0
  O  O31  1  0.509  0.725  0.787  1.0
  O  O32  1  0.211  0.511  0.310  1.0
  O  O33  1  0.211  0.489  0.690  1.0
  O  O34  1  0.789  0.489  0.310  1.0
  O  O35  1  0.789  0.511  0.690  1.0
  O  O36  1  0.299  0.194  0.511  1.0
  O  O37  1  0.701  0.194  0.489  1.0
  O  O38  1  0.299  0.806  0.489  1.0
  O  O39  1  0.701  0.806  0.511  1.0
[/CIF]
.