The material structure described by BaCe2MnS5 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded in a 10-coordinate 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. Mn(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 Mn(1) atom to form distorted SBa2Ce3Mn octahedra that share corners with four equivalent S(2)Ba2Ce4 octahedra, corners with ten equivalent S(1)Ba2Ce3Mn octahedra, edges with eight equivalent S(1)Ba2Ce3Mn octahedra, faces with two equivalent S(1)Ba2Ce3Mn octahedra, and faces with two equivalent S(2)Ba2Ce4 octahedra. The corner-sharing octahedral tilt angles range from 34-62°. 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)Ba2Ce3Mn octahedra, and faces with eight equivalent S(1)Ba2Ce3Mn octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the CIF card [CIF]
data_BaCe2MnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.794
_cell_length_b   8.794
_cell_length_c   8.794
_cell_angle_alpha   126.847
_cell_angle_beta   126.847
_cell_angle_gamma   78.500
_symmetry_Int_Tables_number   1
_cell_volume   421.707
_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  0.841  0.659  0.500  1.0
  Ce  Ce3  1  0.659  0.159  0.817  1.0
  Ce  Ce4  1  0.341  0.841  0.183  1.0
  Ce  Ce5  1  0.159  0.341  0.500  1.0
  Mn  Mn6  1  0.250  0.750  0.500  1.0
  Mn  Mn7  1  0.750  0.250  0.500  1.0
  S  S8  1  0.983  0.483  0.198  1.0
  S  S9  1  0.715  0.215  0.198  1.0
  S  S10  1  0.017  0.517  0.802  1.0
  S  S11  1  0.517  0.715  0.500  1.0
  S  S12  1  0.215  0.017  0.500  1.0
  S  S13  1  0.483  0.285  0.500  1.0
  S  S14  1  0.785  0.983  0.500  1.0
  S  S15  1  0.285  0.785  0.802  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 structure described by BaCe2MnS5 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded in a 10-coordinate 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. Mn(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 Mn(1) atom to form distorted SBa2Ce3Mn octahedra that share corners with four equivalent S(2)Ba2Ce4 octahedra, corners with ten equivalent S(1)Ba2Ce3Mn octahedra, edges with eight equivalent S(1)Ba2Ce3Mn octahedra, faces with two equivalent S(1)Ba2Ce3Mn octahedra, and faces with two equivalent S(2)Ba2Ce4 octahedra. The corner-sharing octahedral tilt angles range from 34-62°. 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)Ba2Ce3Mn octahedra, and faces with eight equivalent S(1)Ba2Ce3Mn octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the CIF card [CIF]
data_BaCe2MnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.794
_cell_length_b   8.794
_cell_length_c   8.794
_cell_angle_alpha   126.847
_cell_angle_beta   126.847
_cell_angle_gamma   78.500
_symmetry_Int_Tables_number   1
_cell_volume   421.707
_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  0.841  0.659  0.500  1.0
  Ce  Ce3  1  0.659  0.159  0.817  1.0
  Ce  Ce4  1  0.341  0.841  0.183  1.0
  Ce  Ce5  1  0.159  0.341  0.500  1.0
  Mn  Mn6  1  0.250  0.750  0.500  1.0
  Mn  Mn7  1  0.750  0.250  0.500  1.0
  S  S8  1  0.983  0.483  0.198  1.0
  S  S9  1  0.715  0.215  0.198  1.0
  S  S10  1  0.017  0.517  0.802  1.0
  S  S11  1  0.517  0.715  0.500  1.0
  S  S12  1  0.215  0.017  0.500  1.0
  S  S13  1  0.483  0.285  0.500  1.0
  S  S14  1  0.785  0.983  0.500  1.0
  S  S15  1  0.285  0.785  0.802  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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