The material described by SrSc2S4 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. In the second Sc site, Sc(2) is bonded to one S(4), two equivalent S(2), and three equivalent S(3) atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sr(1) and three equivalent Sc(1) atoms to form a mixture of distorted corner and edge-sharing SSr2Sc3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Sr(1), one Sc(1), and two equivalent Sc(2) atoms to form a mixture of distorted corner and edge-sharing SSr2Sc3 trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent Sr(1) and three equivalent Sc(2) atoms to form a mixture of corner and edge-sharing SSr2Sc3 square pyramids. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Sc(2), and two equivalent Sc(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr(ScS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.799
_cell_length_b   11.697
_cell_length_c   13.727
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   610.077
_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
  Sr  Sr0  1  0.250  0.239  0.333  1.0
  Sr  Sr1  1  0.750  0.761  0.667  1.0
  Sr  Sr2  1  0.250  0.739  0.167  1.0
  Sr  Sr3  1  0.750  0.261  0.833  1.0
  Sc  Sc4  1  0.250  0.560  0.391  1.0
  Sc  Sc5  1  0.750  0.440  0.609  1.0
  Sc  Sc6  1  0.250  0.060  0.109  1.0
  Sc  Sc7  1  0.750  0.940  0.891  1.0
  Sc  Sc8  1  0.250  0.581  0.901  1.0
  Sc  Sc9  1  0.750  0.419  0.099  1.0
  Sc  Sc10  1  0.250  0.081  0.599  1.0
  Sc  Sc11  1  0.750  0.919  0.401  1.0
  S  S12  1  0.250  0.586  0.575  1.0
  S  S13  1  0.750  0.414  0.425  1.0
  S  S14  1  0.250  0.086  0.925  1.0
  S  S15  1  0.750  0.914  0.075  1.0
  S  S16  1  0.250  0.472  0.216  1.0
  S  S17  1  0.750  0.528  0.784  1.0
  S  S18  1  0.250  0.972  0.284  1.0
  S  S19  1  0.750  0.028  0.716  1.0
  S  S20  1  0.250  0.877  0.527  1.0
  S  S21  1  0.750  0.123  0.473  1.0
  S  S22  1  0.250  0.377  0.973  1.0
  S  S23  1  0.750  0.623  0.027  1.0
  S  S24  1  0.750  0.704  0.340  1.0
  S  S25  1  0.250  0.296  0.660  1.0
  S  S26  1  0.750  0.204  0.160  1.0
  S  S27  1  0.250  0.796  0.840  1.0
[/CIF]
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The material described by SrSc2S4 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. In the second Sc site, Sc(2) is bonded to one S(4), two equivalent S(2), and three equivalent S(3) atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sr(1) and three equivalent Sc(1) atoms to form a mixture of distorted corner and edge-sharing SSr2Sc3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Sr(1), one Sc(1), and two equivalent Sc(2) atoms to form a mixture of distorted corner and edge-sharing SSr2Sc3 trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent Sr(1) and three equivalent Sc(2) atoms to form a mixture of corner and edge-sharing SSr2Sc3 square pyramids. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Sc(2), and two equivalent Sc(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr(ScS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.799
_cell_length_b   11.697
_cell_length_c   13.727
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   610.077
_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
  Sr  Sr0  1  0.250  0.239  0.333  1.0
  Sr  Sr1  1  0.750  0.761  0.667  1.0
  Sr  Sr2  1  0.250  0.739  0.167  1.0
  Sr  Sr3  1  0.750  0.261  0.833  1.0
  Sc  Sc4  1  0.250  0.560  0.391  1.0
  Sc  Sc5  1  0.750  0.440  0.609  1.0
  Sc  Sc6  1  0.250  0.060  0.109  1.0
  Sc  Sc7  1  0.750  0.940  0.891  1.0
  Sc  Sc8  1  0.250  0.581  0.901  1.0
  Sc  Sc9  1  0.750  0.419  0.099  1.0
  Sc  Sc10  1  0.250  0.081  0.599  1.0
  Sc  Sc11  1  0.750  0.919  0.401  1.0
  S  S12  1  0.250  0.586  0.575  1.0
  S  S13  1  0.750  0.414  0.425  1.0
  S  S14  1  0.250  0.086  0.925  1.0
  S  S15  1  0.750  0.914  0.075  1.0
  S  S16  1  0.250  0.472  0.216  1.0
  S  S17  1  0.750  0.528  0.784  1.0
  S  S18  1  0.250  0.972  0.284  1.0
  S  S19  1  0.750  0.028  0.716  1.0
  S  S20  1  0.250  0.877  0.527  1.0
  S  S21  1  0.750  0.123  0.473  1.0
  S  S22  1  0.250  0.377  0.973  1.0
  S  S23  1  0.750  0.623  0.027  1.0
  S  S24  1  0.750  0.704  0.340  1.0
  S  S25  1  0.250  0.296  0.660  1.0
  S  S26  1  0.750  0.204  0.160  1.0
  S  S27  1  0.250  0.796  0.840  1.0
[/CIF]
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