The material structure described by BaSrCeTiO6 crystallizes in the orthorhombic P222 space group. There are four 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 two equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Ba(4)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(4), four equivalent O(5), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Ba(4)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. In the third Ba site, Ba(3) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Ba(4)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. In the fourth Ba site, Ba(4) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(6) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(4) atoms. In the fourth Sr site, Sr(4) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(3), and four equivalent O(5) atoms. Ce(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CeO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, and  a faceface with one Ba(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 11-18°. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, and  a faceface with one Ba(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 11-18°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 2-coordinate geometry to one Ba(2), one Sr(1), one Sr(4), one Ce(1), and one Ti(1) atom. In the second O site, O(6) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(4), one Sr(2), one Ce(1), and one Ti(1) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(4), one Sr(1), one Sr(4), one Ce(1), and one Ti(1) atom. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), one Sr(2), one Ce(1), and one Ti(1) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), one Sr(3), one Sr(4), one Ce(1), and one Ti(1) atom. In the sixth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Sr(3), one Ce(1), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrCeTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.383
_cell_length_b   8.398
_cell_length_c   8.428
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   593.349
_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  0.000  0.000  1.0
  Ba  Ba3  1  0.000  0.000  0.500  1.0
  Sr  Sr4  1  0.000  0.500  0.500  1.0
  Sr  Sr5  1  0.500  0.000  0.500  1.0
  Sr  Sr6  1  0.500  0.500  0.000  1.0
  Sr  Sr7  1  0.000  0.500  0.000  1.0
  Ce  Ce8  1  0.749  0.747  0.750  1.0
  Ce  Ce9  1  0.251  0.253  0.750  1.0
  Ce  Ce10  1  0.251  0.747  0.250  1.0
  Ce  Ce11  1  0.749  0.253  0.250  1.0
  Ti  Ti12  1  0.250  0.254  0.251  1.0
  Ti  Ti13  1  0.750  0.746  0.251  1.0
  Ti  Ti14  1  0.750  0.254  0.749  1.0
  Ti  Ti15  1  0.250  0.746  0.749  1.0
  O  O16  1  0.015  0.236  0.269  1.0
  O  O17  1  0.985  0.764  0.269  1.0
  O  O18  1  0.985  0.236  0.731  1.0
  O  O19  1  0.015  0.764  0.731  1.0
  O  O20  1  0.267  0.016  0.234  1.0
  O  O21  1  0.267  0.984  0.766  1.0
  O  O22  1  0.733  0.984  0.234  1.0
  O  O23  1  0.733  0.016  0.766  1.0
  O  O24  1  0.227  0.276  0.015  1.0
  O  O25  1  0.773  0.276  0.985  1.0
  O  O26  1  0.227  0.724  0.985  1.0
  O  O27  1  0.773  0.724  0.015  1.0
  O  O28  1  0.484  0.279  0.223  1.0
  O  O29  1  0.516  0.721  0.223  1.0
  O  O30  1  0.516  0.279  0.777  1.0
  O  O31  1  0.484  0.721  0.777  1.0
  O  O32  1  0.224  0.486  0.278  1.0
  O  O33  1  0.224  0.514  0.722  1.0
  O  O34  1  0.776  0.514  0.278  1.0
  O  O35  1  0.776  0.486  0.722  1.0
  O  O36  1  0.279  0.228  0.485  1.0
  O  O37  1  0.721  0.228  0.515  1.0
  O  O38  1  0.279  0.772  0.515  1.0
  O  O39  1  0.721  0.772  0.485  1.0
[/CIF]
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The material structure described by BaSrCeTiO6 crystallizes in the orthorhombic P222 space group. There are four 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 two equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Ba(4)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(4), four equivalent O(5), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Ba(4)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. In the third Ba site, Ba(3) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Ba(4)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. In the fourth Ba site, Ba(4) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(6) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to four equivalent O(3) and four equivalent O(4) atoms. In the fourth Sr site, Sr(4) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(3), and four equivalent O(5) atoms. Ce(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CeO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, and  a faceface with one Ba(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 11-18°. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, and  a faceface with one Ba(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 11-18°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 2-coordinate geometry to one Ba(2), one Sr(1), one Sr(4), one Ce(1), and one Ti(1) atom. In the second O site, O(6) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(4), one Sr(2), one Ce(1), and one Ti(1) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(4), one Sr(1), one Sr(4), one Ce(1), and one Ti(1) atom. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), one Sr(2), one Ce(1), and one Ti(1) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), one Sr(3), one Sr(4), one Ce(1), and one Ti(1) atom. In the sixth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Sr(3), one Ce(1), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrCeTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.383
_cell_length_b   8.398
_cell_length_c   8.428
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   593.349
_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  0.000  0.000  1.0
  Ba  Ba3  1  0.000  0.000  0.500  1.0
  Sr  Sr4  1  0.000  0.500  0.500  1.0
  Sr  Sr5  1  0.500  0.000  0.500  1.0
  Sr  Sr6  1  0.500  0.500  0.000  1.0
  Sr  Sr7  1  0.000  0.500  0.000  1.0
  Ce  Ce8  1  0.749  0.747  0.750  1.0
  Ce  Ce9  1  0.251  0.253  0.750  1.0
  Ce  Ce10  1  0.251  0.747  0.250  1.0
  Ce  Ce11  1  0.749  0.253  0.250  1.0
  Ti  Ti12  1  0.250  0.254  0.251  1.0
  Ti  Ti13  1  0.750  0.746  0.251  1.0
  Ti  Ti14  1  0.750  0.254  0.749  1.0
  Ti  Ti15  1  0.250  0.746  0.749  1.0
  O  O16  1  0.015  0.236  0.269  1.0
  O  O17  1  0.985  0.764  0.269  1.0
  O  O18  1  0.985  0.236  0.731  1.0
  O  O19  1  0.015  0.764  0.731  1.0
  O  O20  1  0.267  0.016  0.234  1.0
  O  O21  1  0.267  0.984  0.766  1.0
  O  O22  1  0.733  0.984  0.234  1.0
  O  O23  1  0.733  0.016  0.766  1.0
  O  O24  1  0.227  0.276  0.015  1.0
  O  O25  1  0.773  0.276  0.985  1.0
  O  O26  1  0.227  0.724  0.985  1.0
  O  O27  1  0.773  0.724  0.015  1.0
  O  O28  1  0.484  0.279  0.223  1.0
  O  O29  1  0.516  0.721  0.223  1.0
  O  O30  1  0.516  0.279  0.777  1.0
  O  O31  1  0.484  0.721  0.777  1.0
  O  O32  1  0.224  0.486  0.278  1.0
  O  O33  1  0.224  0.514  0.722  1.0
  O  O34  1  0.776  0.514  0.278  1.0
  O  O35  1  0.776  0.486  0.722  1.0
  O  O36  1  0.279  0.228  0.485  1.0
  O  O37  1  0.721  0.228  0.515  1.0
  O  O38  1  0.279  0.772  0.515  1.0
  O  O39  1  0.721  0.772  0.485  1.0
[/CIF]
.