The material described by BaCe2FeS5 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent S(2) and eight equivalent S(1) atoms. Ce(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Fe(1) is bonded in a distorted tetrahedral geometry to four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), three equivalent Ce(1), and one Fe(1) atom to form distorted SBa2Ce3Fe octahedra that share corners with four equivalent S(2)Ba2Ce4 octahedra, corners with ten equivalent S(1)Ba2Ce3Fe octahedra, edges with eight equivalent S(1)Ba2Ce3Fe octahedra, faces with two equivalent S(1)Ba2Ce3Fe octahedra, and faces with two equivalent S(2)Ba2Ce4 octahedra. The corner-sharing octahedral tilt angles range from 33-63°. In the second S site, S(2) is bonded to two equivalent Ba(1) and four equivalent Ce(1) atoms to form SBa2Ce4 octahedra that share corners with six equivalent S(2)Ba2Ce4 octahedra, corners with sixteen equivalent S(1)Ba2Ce3Fe octahedra, and faces with eight equivalent S(1)Ba2Ce3Fe octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the CIF file [CIF]
data_BaCe2FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.687
_cell_length_b   8.687
_cell_length_c   8.687
_cell_angle_alpha   126.579
_cell_angle_beta   126.579
_cell_angle_gamma   78.938
_symmetry_Int_Tables_number   1
_cell_volume   408.913
_cell_formula_units_Z   2
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  0.750  0.750  0.000  1.0
  Ba  Ba1  1  0.250  0.250  0.000  1.0
  Ce  Ce2  1  0.839  0.661  0.500  1.0
  Ce  Ce3  1  0.661  0.161  0.822  1.0
  Ce  Ce4  1  0.339  0.839  0.178  1.0
  Ce  Ce5  1  0.161  0.339  0.500  1.0
  Fe  Fe6  1  0.250  0.750  0.500  1.0
  Fe  Fe7  1  0.750  0.250  0.500  1.0
  S  S8  1  0.985  0.485  0.201  1.0
  S  S9  1  0.716  0.216  0.201  1.0
  S  S10  1  0.015  0.515  0.799  1.0
  S  S11  1  0.515  0.716  0.500  1.0
  S  S12  1  0.216  0.015  0.500  1.0
  S  S13  1  0.485  0.284  0.500  1.0
  S  S14  1  0.784  0.985  0.500  1.0
  S  S15  1  0.284  0.784  0.799  1.0
  S  S16  1  0.000  0.000  0.000  1.0
  S  S17  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by BaCe2FeS5 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent S(2) and eight equivalent S(1) atoms. Ce(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Fe(1) is bonded in a distorted tetrahedral geometry to four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), three equivalent Ce(1), and one Fe(1) atom to form distorted SBa2Ce3Fe octahedra that share corners with four equivalent S(2)Ba2Ce4 octahedra, corners with ten equivalent S(1)Ba2Ce3Fe octahedra, edges with eight equivalent S(1)Ba2Ce3Fe octahedra, faces with two equivalent S(1)Ba2Ce3Fe octahedra, and faces with two equivalent S(2)Ba2Ce4 octahedra. The corner-sharing octahedral tilt angles range from 33-63°. In the second S site, S(2) is bonded to two equivalent Ba(1) and four equivalent Ce(1) atoms to form SBa2Ce4 octahedra that share corners with six equivalent S(2)Ba2Ce4 octahedra, corners with sixteen equivalent S(1)Ba2Ce3Fe octahedra, and faces with eight equivalent S(1)Ba2Ce3Fe octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the CIF file [CIF]
data_BaCe2FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.687
_cell_length_b   8.687
_cell_length_c   8.687
_cell_angle_alpha   126.579
_cell_angle_beta   126.579
_cell_angle_gamma   78.938
_symmetry_Int_Tables_number   1
_cell_volume   408.913
_cell_formula_units_Z   2
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  0.750  0.750  0.000  1.0
  Ba  Ba1  1  0.250  0.250  0.000  1.0
  Ce  Ce2  1  0.839  0.661  0.500  1.0
  Ce  Ce3  1  0.661  0.161  0.822  1.0
  Ce  Ce4  1  0.339  0.839  0.178  1.0
  Ce  Ce5  1  0.161  0.339  0.500  1.0
  Fe  Fe6  1  0.250  0.750  0.500  1.0
  Fe  Fe7  1  0.750  0.250  0.500  1.0
  S  S8  1  0.985  0.485  0.201  1.0
  S  S9  1  0.716  0.216  0.201  1.0
  S  S10  1  0.015  0.515  0.799  1.0
  S  S11  1  0.515  0.716  0.500  1.0
  S  S12  1  0.216  0.015  0.500  1.0
  S  S13  1  0.485  0.284  0.500  1.0
  S  S14  1  0.784  0.985  0.500  1.0
  S  S15  1  0.284  0.784  0.799  1.0
  S  S16  1  0.000  0.000  0.000  1.0
  S  S17  1  0.500  0.500  0.000  1.0
[/CIF]
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