The material structure described by Ba4CoNi3S8 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one S(5) and four equivalent S(6) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one S(4) and four equivalent S(6) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one S(6), two equivalent S(4), and two equivalent S(5) atoms. Co(1) is bonded in a 5-coordinate geometry to one S(5), two equivalent S(1), and two equivalent S(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(2) atoms. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to one S(2), one S(3), one S(6), and two equivalent S(1) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Co(1), one Ni(1), and two equivalent Ni(2) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ni(1) and two equivalent Ni(2) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to two equivalent Co(1) and two equivalent Ni(2) atoms. In the fourth S site, S(4) is bonded to one Ba(2), four equivalent Ba(3), and one Ni(1) atom to form SBa5Ni octahedra that share corners with four equivalent S(5)Ba5Co octahedra, edges with two equivalent S(5)Ba5Co octahedra, edges with two equivalent S(4)Ba5Ni octahedra, and edges with four equivalent S(6)Ba5Ni octahedra. The corner-sharing octahedral tilt angles are 13°. In the fifth S site, S(5) is bonded to one Ba(1), four equivalent Ba(3), and one Co(1) atom to form SBa5Co octahedra that share corners with four equivalent S(4)Ba5Ni octahedra, edges with two equivalent S(5)Ba5Co octahedra, edges with two equivalent S(4)Ba5Ni octahedra, and edges with four equivalent S(6)Ba5Ni octahedra. The corner-sharing octahedral tilt angles are 13°. In the sixth S site, S(6) is bonded to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one Ni(2) atom to form SBa5Ni octahedra that share corners with four equivalent S(6)Ba5Ni octahedra, edges with two equivalent S(5)Ba5Co octahedra, edges with two equivalent S(4)Ba5Ni octahedra, and edges with four equivalent S(6)Ba5Ni octahedra. The corner-sharing octahedral tilt angles range from 13-14°. is represented by the CIF card [CIF]
data_Ba4CoNi3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.038
_cell_length_b   10.038
_cell_length_c   4.439
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   127.711
_symmetry_Int_Tables_number   1
_cell_volume   353.877
_cell_formula_units_Z   1
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  0.975  0.025  0.000  1.0
  Ba  Ba1  1  0.473  0.527  0.000  1.0
  Ba  Ba2  1  0.028  0.477  0.500  1.0
  Ba  Ba3  1  0.523  0.972  0.500  1.0
  Co  Co4  1  0.668  0.332  0.000  1.0
  Ni  Ni5  1  0.168  0.832  0.000  1.0
  Ni  Ni6  1  0.333  0.169  0.500  1.0
  Ni  Ni7  1  0.831  0.667  0.500  1.0
  S  S8  1  0.868  0.619  0.000  1.0
  S  S9  1  0.381  0.132  0.000  1.0
  S  S10  1  0.126  0.874  0.500  1.0
  S  S11  1  0.627  0.373  0.500  1.0
  S  S12  1  0.297  0.703  0.000  1.0
  S  S13  1  0.794  0.206  0.000  1.0
  S  S14  1  0.704  0.797  0.500  1.0
  S  S15  1  0.203  0.296  0.500  1.0
[/CIF]
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The material structure described by Ba4CoNi3S8 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one S(5) and four equivalent S(6) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one S(4) and four equivalent S(6) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one S(6), two equivalent S(4), and two equivalent S(5) atoms. Co(1) is bonded in a 5-coordinate geometry to one S(5), two equivalent S(1), and two equivalent S(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(2) atoms. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to one S(2), one S(3), one S(6), and two equivalent S(1) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Co(1), one Ni(1), and two equivalent Ni(2) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ni(1) and two equivalent Ni(2) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to two equivalent Co(1) and two equivalent Ni(2) atoms. In the fourth S site, S(4) is bonded to one Ba(2), four equivalent Ba(3), and one Ni(1) atom to form SBa5Ni octahedra that share corners with four equivalent S(5)Ba5Co octahedra, edges with two equivalent S(5)Ba5Co octahedra, edges with two equivalent S(4)Ba5Ni octahedra, and edges with four equivalent S(6)Ba5Ni octahedra. The corner-sharing octahedral tilt angles are 13°. In the fifth S site, S(5) is bonded to one Ba(1), four equivalent Ba(3), and one Co(1) atom to form SBa5Co octahedra that share corners with four equivalent S(4)Ba5Ni octahedra, edges with two equivalent S(5)Ba5Co octahedra, edges with two equivalent S(4)Ba5Ni octahedra, and edges with four equivalent S(6)Ba5Ni octahedra. The corner-sharing octahedral tilt angles are 13°. In the sixth S site, S(6) is bonded to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one Ni(2) atom to form SBa5Ni octahedra that share corners with four equivalent S(6)Ba5Ni octahedra, edges with two equivalent S(5)Ba5Co octahedra, edges with two equivalent S(4)Ba5Ni octahedra, and edges with four equivalent S(6)Ba5Ni octahedra. The corner-sharing octahedral tilt angles range from 13-14°. is represented by the CIF card [CIF]
data_Ba4CoNi3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.038
_cell_length_b   10.038
_cell_length_c   4.439
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   127.711
_symmetry_Int_Tables_number   1
_cell_volume   353.877
_cell_formula_units_Z   1
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  0.975  0.025  0.000  1.0
  Ba  Ba1  1  0.473  0.527  0.000  1.0
  Ba  Ba2  1  0.028  0.477  0.500  1.0
  Ba  Ba3  1  0.523  0.972  0.500  1.0
  Co  Co4  1  0.668  0.332  0.000  1.0
  Ni  Ni5  1  0.168  0.832  0.000  1.0
  Ni  Ni6  1  0.333  0.169  0.500  1.0
  Ni  Ni7  1  0.831  0.667  0.500  1.0
  S  S8  1  0.868  0.619  0.000  1.0
  S  S9  1  0.381  0.132  0.000  1.0
  S  S10  1  0.126  0.874  0.500  1.0
  S  S11  1  0.627  0.373  0.500  1.0
  S  S12  1  0.297  0.703  0.000  1.0
  S  S13  1  0.794  0.206  0.000  1.0
  S  S14  1  0.704  0.797  0.500  1.0
  S  S15  1  0.203  0.296  0.500  1.0
[/CIF]
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