The compound described by BaMnS2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. Mn(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form corner-sharing MnS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Ba(1) and two equivalent Mn(1) atoms to form a mixture of distorted face, corner, and edge-sharing SBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 64°. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_BaMnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.155
_cell_length_b   7.190
_cell_length_c   14.047
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   419.677
_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  0.250  0.208  0.871  1.0
  Ba  Ba1  1  0.750  0.792  0.129  1.0
  Ba  Ba2  1  0.250  0.708  0.629  1.0
  Ba  Ba3  1  0.750  0.292  0.371  1.0
  Mn  Mn4  1  0.750  0.731  0.864  1.0
  Mn  Mn5  1  0.750  0.231  0.636  1.0
  Mn  Mn6  1  0.250  0.269  0.136  1.0
  Mn  Mn7  1  0.250  0.769  0.364  1.0
  S  S8  1  0.250  0.031  0.259  1.0
  S  S9  1  0.750  0.969  0.741  1.0
  S  S10  1  0.250  0.531  0.241  1.0
  S  S11  1  0.750  0.469  0.759  1.0
  S  S12  1  0.250  0.262  0.547  1.0
  S  S13  1  0.750  0.238  0.047  1.0
  S  S14  1  0.250  0.762  0.953  1.0
  S  S15  1  0.750  0.738  0.453  1.0
[/CIF]
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The compound described by BaMnS2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. Mn(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form corner-sharing MnS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Ba(1) and two equivalent Mn(1) atoms to form a mixture of distorted face, corner, and edge-sharing SBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 64°. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_BaMnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.155
_cell_length_b   7.190
_cell_length_c   14.047
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   419.677
_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  0.250  0.208  0.871  1.0
  Ba  Ba1  1  0.750  0.792  0.129  1.0
  Ba  Ba2  1  0.250  0.708  0.629  1.0
  Ba  Ba3  1  0.750  0.292  0.371  1.0
  Mn  Mn4  1  0.750  0.731  0.864  1.0
  Mn  Mn5  1  0.750  0.231  0.636  1.0
  Mn  Mn6  1  0.250  0.269  0.136  1.0
  Mn  Mn7  1  0.250  0.769  0.364  1.0
  S  S8  1  0.250  0.031  0.259  1.0
  S  S9  1  0.750  0.969  0.741  1.0
  S  S10  1  0.250  0.531  0.241  1.0
  S  S11  1  0.750  0.469  0.759  1.0
  S  S12  1  0.250  0.262  0.547  1.0
  S  S13  1  0.750  0.238  0.047  1.0
  S  S14  1  0.250  0.762  0.953  1.0
  S  S15  1  0.750  0.738  0.453  1.0
[/CIF]
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