The material structure described by BaCeInSbO6 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 Ce(1)O6 octahedra and faces with four equivalent Sb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. Ce(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CeO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 29-44°. There are two inequivalent In sites. In the first In site, In(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second In site, In(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SbO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 29-44°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ce(1), and one Sb(1) atom. In the second O site, O(2) is bonded to one Ba(1), one Ce(1), one In(1), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing OBaCeInSb tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ce(1), one In(2), and one Sb(1) atom. is represented by the CIF card [CIF]
data_BaCeInSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.640
_cell_length_b   8.928
_cell_length_c   9.086
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   700.931
_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
  Ce  Ce4  1  0.750  0.750  0.750  1.0
  Ce  Ce5  1  0.250  0.250  0.750  1.0
  Ce  Ce6  1  0.250  0.750  0.250  1.0
  Ce  Ce7  1  0.750  0.250  0.250  1.0
  In  In8  1  0.000  0.500  0.500  1.0
  In  In9  1  0.500  0.000  0.500  1.0
  In  In10  1  0.500  0.000  0.000  1.0
  In  In11  1  0.000  0.500  0.000  1.0
  Sb  Sb12  1  0.250  0.250  0.250  1.0
  Sb  Sb13  1  0.750  0.750  0.250  1.0
  Sb  Sb14  1  0.750  0.250  0.750  1.0
  Sb  Sb15  1  0.250  0.750  0.750  1.0
  O  O16  1  0.001  0.191  0.272  1.0
  O  O17  1  0.999  0.809  0.272  1.0
  O  O18  1  0.999  0.191  0.728  1.0
  O  O19  1  0.001  0.809  0.728  1.0
  O  O20  1  0.308  0.004  0.166  1.0
  O  O21  1  0.308  0.996  0.834  1.0
  O  O22  1  0.692  0.996  0.166  1.0
  O  O23  1  0.692  0.004  0.834  1.0
  O  O24  1  0.192  0.326  0.003  1.0
  O  O25  1  0.808  0.326  0.997  1.0
  O  O26  1  0.192  0.674  0.997  1.0
  O  O27  1  0.808  0.674  0.003  1.0
  O  O28  1  0.499  0.309  0.228  1.0
  O  O29  1  0.501  0.691  0.228  1.0
  O  O30  1  0.501  0.309  0.772  1.0
  O  O31  1  0.499  0.691  0.772  1.0
  O  O32  1  0.192  0.496  0.334  1.0
  O  O33  1  0.192  0.504  0.666  1.0
  O  O34  1  0.808  0.504  0.334  1.0
  O  O35  1  0.808  0.496  0.666  1.0
  O  O36  1  0.308  0.174  0.497  1.0
  O  O37  1  0.692  0.174  0.503  1.0
  O  O38  1  0.308  0.826  0.503  1.0
  O  O39  1  0.692  0.826  0.497  1.0
[/CIF]
.
The material structure described by BaCeInSbO6 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 Ce(1)O6 octahedra and faces with four equivalent Sb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. Ce(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CeO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 29-44°. There are two inequivalent In sites. In the first In site, In(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second In site, In(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SbO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 29-44°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ce(1), and one Sb(1) atom. In the second O site, O(2) is bonded to one Ba(1), one Ce(1), one In(1), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing OBaCeInSb tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ce(1), one In(2), and one Sb(1) atom. is represented by the CIF card [CIF]
data_BaCeInSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.640
_cell_length_b   8.928
_cell_length_c   9.086
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   700.931
_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
  Ce  Ce4  1  0.750  0.750  0.750  1.0
  Ce  Ce5  1  0.250  0.250  0.750  1.0
  Ce  Ce6  1  0.250  0.750  0.250  1.0
  Ce  Ce7  1  0.750  0.250  0.250  1.0
  In  In8  1  0.000  0.500  0.500  1.0
  In  In9  1  0.500  0.000  0.500  1.0
  In  In10  1  0.500  0.000  0.000  1.0
  In  In11  1  0.000  0.500  0.000  1.0
  Sb  Sb12  1  0.250  0.250  0.250  1.0
  Sb  Sb13  1  0.750  0.750  0.250  1.0
  Sb  Sb14  1  0.750  0.250  0.750  1.0
  Sb  Sb15  1  0.250  0.750  0.750  1.0
  O  O16  1  0.001  0.191  0.272  1.0
  O  O17  1  0.999  0.809  0.272  1.0
  O  O18  1  0.999  0.191  0.728  1.0
  O  O19  1  0.001  0.809  0.728  1.0
  O  O20  1  0.308  0.004  0.166  1.0
  O  O21  1  0.308  0.996  0.834  1.0
  O  O22  1  0.692  0.996  0.166  1.0
  O  O23  1  0.692  0.004  0.834  1.0
  O  O24  1  0.192  0.326  0.003  1.0
  O  O25  1  0.808  0.326  0.997  1.0
  O  O26  1  0.192  0.674  0.997  1.0
  O  O27  1  0.808  0.674  0.003  1.0
  O  O28  1  0.499  0.309  0.228  1.0
  O  O29  1  0.501  0.691  0.228  1.0
  O  O30  1  0.501  0.309  0.772  1.0
  O  O31  1  0.499  0.691  0.772  1.0
  O  O32  1  0.192  0.496  0.334  1.0
  O  O33  1  0.192  0.504  0.666  1.0
  O  O34  1  0.808  0.504  0.334  1.0
  O  O35  1  0.808  0.496  0.666  1.0
  O  O36  1  0.308  0.174  0.497  1.0
  O  O37  1  0.692  0.174  0.503  1.0
  O  O38  1  0.308  0.826  0.503  1.0
  O  O39  1  0.692  0.826  0.497  1.0
[/CIF]
.