The compound described by Ba2ZnS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent Ba(1)S7 pentagonal bipyramids,  a cornercorner with one Zn(1)S4 tetrahedra, edges with four equivalent Ba(1)S7 pentagonal bipyramids, and edges with four equivalent Zn(1)S4 tetrahedra. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms. Zn(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form ZnS4 tetrahedra that share  a cornercorner with one Ba(1)S7 pentagonal bipyramid, corners with two equivalent Zn(1)S4 tetrahedra, and edges with four equivalent Ba(1)S7 pentagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one Zn(1) atom to form distorted SBa5Zn octahedra that share corners with two equivalent S(2)Ba4Zn2 octahedra, corners with eight equivalent S(3)Ba5Zn octahedra,  an edgeedge with one S(3)Ba5Zn octahedra, edges with four equivalent S(1)Ba5Zn octahedra, edges with five equivalent S(2)Ba4Zn2 octahedra, and  a faceface with one S(3)Ba5Zn octahedra. The corner-sharing octahedral tilt angles range from 15-57°. In the second S site, S(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Zn(1) atoms to form distorted SBa4Zn2 octahedra that share corners with two equivalent S(2)Ba4Zn2 octahedra, corners with two equivalent S(1)Ba5Zn octahedra, corners with five equivalent S(3)Ba5Zn octahedra, edges with two equivalent S(2)Ba4Zn2 octahedra, edges with two equivalent S(3)Ba5Zn octahedra, edges with five equivalent S(1)Ba5Zn octahedra, and  a faceface with one S(3)Ba5Zn octahedra. The corner-sharing octahedral tilt angles range from 15-61°. In the third S site, S(3) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Zn(1) atom to form distorted SBa5Zn octahedra that share corners with five equivalent S(2)Ba4Zn2 octahedra, corners with eight equivalent S(1)Ba5Zn octahedra,  an edgeedge with one S(1)Ba5Zn octahedra, edges with two equivalent S(2)Ba4Zn2 octahedra, edges with four equivalent S(3)Ba5Zn octahedra,  a faceface with one S(2)Ba4Zn2 octahedra, and  a faceface with one S(1)Ba5Zn octahedra. The corner-sharing octahedral tilt angles range from 26-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2ZnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.238
_cell_length_b   12.145
_cell_length_c   12.699
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   653.584
_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  0.489  0.674  1.0
  Ba  Ba1  1  0.750  0.511  0.326  1.0
  Ba  Ba2  1  0.250  0.989  0.826  1.0
  Ba  Ba3  1  0.750  0.011  0.174  1.0
  Ba  Ba4  1  0.250  0.826  0.482  1.0
  Ba  Ba5  1  0.750  0.174  0.518  1.0
  Ba  Ba6  1  0.250  0.326  0.018  1.0
  Ba  Ba7  1  0.750  0.674  0.982  1.0
  Zn  Zn8  1  0.250  0.744  0.196  1.0
  Zn  Zn9  1  0.250  0.244  0.304  1.0
  Zn  Zn10  1  0.750  0.256  0.804  1.0
  Zn  Zn11  1  0.750  0.756  0.696  1.0
  S  S12  1  0.750  0.939  0.640  1.0
  S  S13  1  0.750  0.439  0.860  1.0
  S  S14  1  0.250  0.061  0.360  1.0
  S  S15  1  0.250  0.561  0.140  1.0
  S  S16  1  0.250  0.225  0.710  1.0
  S  S17  1  0.750  0.775  0.290  1.0
  S  S18  1  0.250  0.725  0.790  1.0
  S  S19  1  0.750  0.275  0.210  1.0
  S  S20  1  0.750  0.636  0.554  1.0
  S  S21  1  0.250  0.364  0.446  1.0
  S  S22  1  0.750  0.136  0.946  1.0
  S  S23  1  0.250  0.864  0.054  1.0
[/CIF]
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The compound described by Ba2ZnS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent Ba(1)S7 pentagonal bipyramids,  a cornercorner with one Zn(1)S4 tetrahedra, edges with four equivalent Ba(1)S7 pentagonal bipyramids, and edges with four equivalent Zn(1)S4 tetrahedra. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms. Zn(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form ZnS4 tetrahedra that share  a cornercorner with one Ba(1)S7 pentagonal bipyramid, corners with two equivalent Zn(1)S4 tetrahedra, and edges with four equivalent Ba(1)S7 pentagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one Zn(1) atom to form distorted SBa5Zn octahedra that share corners with two equivalent S(2)Ba4Zn2 octahedra, corners with eight equivalent S(3)Ba5Zn octahedra,  an edgeedge with one S(3)Ba5Zn octahedra, edges with four equivalent S(1)Ba5Zn octahedra, edges with five equivalent S(2)Ba4Zn2 octahedra, and  a faceface with one S(3)Ba5Zn octahedra. The corner-sharing octahedral tilt angles range from 15-57°. In the second S site, S(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Zn(1) atoms to form distorted SBa4Zn2 octahedra that share corners with two equivalent S(2)Ba4Zn2 octahedra, corners with two equivalent S(1)Ba5Zn octahedra, corners with five equivalent S(3)Ba5Zn octahedra, edges with two equivalent S(2)Ba4Zn2 octahedra, edges with two equivalent S(3)Ba5Zn octahedra, edges with five equivalent S(1)Ba5Zn octahedra, and  a faceface with one S(3)Ba5Zn octahedra. The corner-sharing octahedral tilt angles range from 15-61°. In the third S site, S(3) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Zn(1) atom to form distorted SBa5Zn octahedra that share corners with five equivalent S(2)Ba4Zn2 octahedra, corners with eight equivalent S(1)Ba5Zn octahedra,  an edgeedge with one S(1)Ba5Zn octahedra, edges with two equivalent S(2)Ba4Zn2 octahedra, edges with four equivalent S(3)Ba5Zn octahedra,  a faceface with one S(2)Ba4Zn2 octahedra, and  a faceface with one S(1)Ba5Zn octahedra. The corner-sharing octahedral tilt angles range from 26-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2ZnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.238
_cell_length_b   12.145
_cell_length_c   12.699
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   653.584
_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  0.489  0.674  1.0
  Ba  Ba1  1  0.750  0.511  0.326  1.0
  Ba  Ba2  1  0.250  0.989  0.826  1.0
  Ba  Ba3  1  0.750  0.011  0.174  1.0
  Ba  Ba4  1  0.250  0.826  0.482  1.0
  Ba  Ba5  1  0.750  0.174  0.518  1.0
  Ba  Ba6  1  0.250  0.326  0.018  1.0
  Ba  Ba7  1  0.750  0.674  0.982  1.0
  Zn  Zn8  1  0.250  0.744  0.196  1.0
  Zn  Zn9  1  0.250  0.244  0.304  1.0
  Zn  Zn10  1  0.750  0.256  0.804  1.0
  Zn  Zn11  1  0.750  0.756  0.696  1.0
  S  S12  1  0.750  0.939  0.640  1.0
  S  S13  1  0.750  0.439  0.860  1.0
  S  S14  1  0.250  0.061  0.360  1.0
  S  S15  1  0.250  0.561  0.140  1.0
  S  S16  1  0.250  0.225  0.710  1.0
  S  S17  1  0.750  0.775  0.290  1.0
  S  S18  1  0.250  0.725  0.790  1.0
  S  S19  1  0.750  0.275  0.210  1.0
  S  S20  1  0.750  0.636  0.554  1.0
  S  S21  1  0.250  0.364  0.446  1.0
  S  S22  1  0.750  0.136  0.946  1.0
  S  S23  1  0.250  0.864  0.054  1.0
[/CIF]
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