The compound described by Ca(LuS2)2 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms to form distorted CaS7 pentagonal bipyramids that share corners with four equivalent Lu(1)S6 octahedra, corners with four equivalent Lu(2)S6 octahedra,  an edgeedge with one Lu(1)S6 octahedra, edges with four equivalent Lu(2)S6 octahedra, edges with two equivalent Ca(1)S7 pentagonal bipyramids, and faces with two equivalent Ca(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 14-68°. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one S(1), two equivalent S(2), and three equivalent S(4) atoms to form LuS6 octahedra that share corners with three equivalent Lu(2)S6 octahedra, corners with four equivalent Ca(1)S7 pentagonal bipyramids, edges with two equivalent Lu(2)S6 octahedra, edges with four equivalent Lu(1)S6 octahedra, and  an edgeedge with one Ca(1)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 51-60°. In the second Lu site, Lu(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form LuS6 octahedra that share corners with three equivalent Lu(1)S6 octahedra, corners with four equivalent Ca(1)S7 pentagonal bipyramids, edges with two equivalent Lu(1)S6 octahedra, edges with two equivalent Lu(2)S6 octahedra, and edges with four equivalent Ca(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 51-60°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1), one Lu(1), and two equivalent Lu(2) atoms to form distorted SCa2Lu3 trigonal bipyramids that share corners with two equivalent S(2)Ca2Lu3 square pyramids, corners with six equivalent S(3)Ca3Lu2 square pyramids, edges with two equivalent S(3)Ca3Lu2 square pyramids, edges with three equivalent S(2)Ca2Lu3 square pyramids, and edges with two equivalent S(1)Ca2Lu3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ca(1), one Lu(2), and two equivalent Lu(1) atoms to form SCa2Lu3 square pyramids that share corners with two equivalent S(3)Ca3Lu2 square pyramids, corners with two equivalent S(1)Ca2Lu3 trigonal bipyramids, edges with two equivalent S(2)Ca2Lu3 square pyramids, edges with three equivalent S(3)Ca3Lu2 square pyramids, and edges with three equivalent S(1)Ca2Lu3 trigonal bipyramids. In the third S site, S(3) is bonded to three equivalent Ca(1) and two equivalent Lu(2) atoms to form SCa3Lu2 square pyramids that share corners with two equivalent S(2)Ca2Lu3 square pyramids, corners with six equivalent S(1)Ca2Lu3 trigonal bipyramids, edges with three equivalent S(2)Ca2Lu3 square pyramids, edges with four equivalent S(3)Ca3Lu2 square pyramids, and edges with two equivalent S(1)Ca2Lu3 trigonal bipyramids. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Lu(2) and three equivalent Lu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(LuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.822
_cell_length_b   12.736
_cell_length_c   12.931
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   629.467
_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
  Ca  Ca0  1  0.750  0.868  0.084  1.0
  Ca  Ca1  1  0.250  0.132  0.916  1.0
  Ca  Ca2  1  0.750  0.368  0.416  1.0
  Ca  Ca3  1  0.250  0.632  0.584  1.0
  Lu  Lu4  1  0.750  0.606  0.917  1.0
  Lu  Lu5  1  0.250  0.394  0.083  1.0
  Lu  Lu6  1  0.750  0.106  0.583  1.0
  Lu  Lu7  1  0.250  0.894  0.417  1.0
  Lu  Lu8  1  0.750  0.647  0.298  1.0
  Lu  Lu9  1  0.250  0.353  0.702  1.0
  Lu  Lu10  1  0.750  0.147  0.202  1.0
  Lu  Lu11  1  0.250  0.853  0.798  1.0
  S  S12  1  0.750  0.718  0.739  1.0
  S  S13  1  0.250  0.282  0.261  1.0
  S  S14  1  0.750  0.218  0.761  1.0
  S  S15  1  0.250  0.782  0.239  1.0
  S  S16  1  0.750  0.759  0.472  1.0
  S  S17  1  0.250  0.241  0.528  1.0
  S  S18  1  0.750  0.259  0.028  1.0
  S  S19  1  0.250  0.741  0.972  1.0
  S  S20  1  0.750  0.969  0.881  1.0
  S  S21  1  0.250  0.031  0.119  1.0
  S  S22  1  0.750  0.469  0.619  1.0
  S  S23  1  0.250  0.531  0.381  1.0
  S  S24  1  0.750  0.534  0.118  1.0
  S  S25  1  0.250  0.466  0.882  1.0
  S  S26  1  0.750  0.034  0.382  1.0
  S  S27  1  0.250  0.966  0.618  1.0
[/CIF]
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The compound described by Ca(LuS2)2 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms to form distorted CaS7 pentagonal bipyramids that share corners with four equivalent Lu(1)S6 octahedra, corners with four equivalent Lu(2)S6 octahedra,  an edgeedge with one Lu(1)S6 octahedra, edges with four equivalent Lu(2)S6 octahedra, edges with two equivalent Ca(1)S7 pentagonal bipyramids, and faces with two equivalent Ca(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 14-68°. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one S(1), two equivalent S(2), and three equivalent S(4) atoms to form LuS6 octahedra that share corners with three equivalent Lu(2)S6 octahedra, corners with four equivalent Ca(1)S7 pentagonal bipyramids, edges with two equivalent Lu(2)S6 octahedra, edges with four equivalent Lu(1)S6 octahedra, and  an edgeedge with one Ca(1)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 51-60°. In the second Lu site, Lu(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form LuS6 octahedra that share corners with three equivalent Lu(1)S6 octahedra, corners with four equivalent Ca(1)S7 pentagonal bipyramids, edges with two equivalent Lu(1)S6 octahedra, edges with two equivalent Lu(2)S6 octahedra, and edges with four equivalent Ca(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 51-60°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1), one Lu(1), and two equivalent Lu(2) atoms to form distorted SCa2Lu3 trigonal bipyramids that share corners with two equivalent S(2)Ca2Lu3 square pyramids, corners with six equivalent S(3)Ca3Lu2 square pyramids, edges with two equivalent S(3)Ca3Lu2 square pyramids, edges with three equivalent S(2)Ca2Lu3 square pyramids, and edges with two equivalent S(1)Ca2Lu3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ca(1), one Lu(2), and two equivalent Lu(1) atoms to form SCa2Lu3 square pyramids that share corners with two equivalent S(3)Ca3Lu2 square pyramids, corners with two equivalent S(1)Ca2Lu3 trigonal bipyramids, edges with two equivalent S(2)Ca2Lu3 square pyramids, edges with three equivalent S(3)Ca3Lu2 square pyramids, and edges with three equivalent S(1)Ca2Lu3 trigonal bipyramids. In the third S site, S(3) is bonded to three equivalent Ca(1) and two equivalent Lu(2) atoms to form SCa3Lu2 square pyramids that share corners with two equivalent S(2)Ca2Lu3 square pyramids, corners with six equivalent S(1)Ca2Lu3 trigonal bipyramids, edges with three equivalent S(2)Ca2Lu3 square pyramids, edges with four equivalent S(3)Ca3Lu2 square pyramids, and edges with two equivalent S(1)Ca2Lu3 trigonal bipyramids. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Lu(2) and three equivalent Lu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(LuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.822
_cell_length_b   12.736
_cell_length_c   12.931
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   629.467
_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
  Ca  Ca0  1  0.750  0.868  0.084  1.0
  Ca  Ca1  1  0.250  0.132  0.916  1.0
  Ca  Ca2  1  0.750  0.368  0.416  1.0
  Ca  Ca3  1  0.250  0.632  0.584  1.0
  Lu  Lu4  1  0.750  0.606  0.917  1.0
  Lu  Lu5  1  0.250  0.394  0.083  1.0
  Lu  Lu6  1  0.750  0.106  0.583  1.0
  Lu  Lu7  1  0.250  0.894  0.417  1.0
  Lu  Lu8  1  0.750  0.647  0.298  1.0
  Lu  Lu9  1  0.250  0.353  0.702  1.0
  Lu  Lu10  1  0.750  0.147  0.202  1.0
  Lu  Lu11  1  0.250  0.853  0.798  1.0
  S  S12  1  0.750  0.718  0.739  1.0
  S  S13  1  0.250  0.282  0.261  1.0
  S  S14  1  0.750  0.218  0.761  1.0
  S  S15  1  0.250  0.782  0.239  1.0
  S  S16  1  0.750  0.759  0.472  1.0
  S  S17  1  0.250  0.241  0.528  1.0
  S  S18  1  0.750  0.259  0.028  1.0
  S  S19  1  0.250  0.741  0.972  1.0
  S  S20  1  0.750  0.969  0.881  1.0
  S  S21  1  0.250  0.031  0.119  1.0
  S  S22  1  0.750  0.469  0.619  1.0
  S  S23  1  0.250  0.531  0.381  1.0
  S  S24  1  0.750  0.534  0.118  1.0
  S  S25  1  0.250  0.466  0.882  1.0
  S  S26  1  0.750  0.034  0.382  1.0
  S  S27  1  0.250  0.966  0.618  1.0
[/CIF]
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