The material described by MgTb2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with two equivalent Tb(1)S6 octahedra, corners with four equivalent Tb(2)S6 octahedra,  an edgeedge with one Tb(2)S6 octahedra, and edges with two equivalent Tb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-66°. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form TbS6 octahedra that share corners with four equivalent Tb(2)S6 octahedra, corners with two equivalent Mg(1)S4 tetrahedra, edges with two equivalent Tb(1)S6 octahedra, edges with two equivalent Tb(2)S6 octahedra, and edges with two equivalent Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the second Tb site, Tb(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form TbS6 octahedra that share corners with four equivalent Tb(1)S6 octahedra, corners with four equivalent Tb(2)S6 octahedra, corners with four equivalent Mg(1)S4 tetrahedra, edges with two equivalent Tb(1)S6 octahedra, and  an edgeedge with one Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Tb(1), and two equivalent Tb(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Tb(2), and two equivalent Tb(1) atoms. In the third S site, S(3) is bonded to one Mg(1), one Tb(2), and two equivalent Tb(1) atoms to form distorted corner-sharing STb3Mg trigonal pyramids. is represented by the CIF card [CIF]
data_Tb2MgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.593
_cell_length_b   7.947
_cell_length_c   6.549
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   707.460
_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
  Tb  Tb0  1  0.000  0.000  0.500  1.0
  Tb  Tb1  1  0.500  0.000  0.000  1.0
  Tb  Tb2  1  0.500  0.500  0.000  1.0
  Tb  Tb3  1  0.000  0.500  0.500  1.0
  Tb  Tb4  1  0.232  0.750  0.999  1.0
  Tb  Tb5  1  0.768  0.250  0.001  1.0
  Tb  Tb6  1  0.268  0.250  0.499  1.0
  Tb  Tb7  1  0.732  0.750  0.501  1.0
  Mg  Mg8  1  0.093  0.250  0.922  1.0
  Mg  Mg9  1  0.907  0.750  0.078  1.0
  Mg  Mg10  1  0.407  0.750  0.422  1.0
  Mg  Mg11  1  0.593  0.250  0.578  1.0
  S  S12  1  0.169  0.010  0.742  1.0
  S  S13  1  0.831  0.990  0.258  1.0
  S  S14  1  0.331  0.990  0.242  1.0
  S  S15  1  0.669  0.010  0.758  1.0
  S  S16  1  0.669  0.490  0.758  1.0
  S  S17  1  0.331  0.510  0.242  1.0
  S  S18  1  0.831  0.510  0.258  1.0
  S  S19  1  0.169  0.490  0.742  1.0
  S  S20  1  0.070  0.750  0.247  1.0
  S  S21  1  0.930  0.250  0.753  1.0
  S  S22  1  0.430  0.250  0.747  1.0
  S  S23  1  0.570  0.750  0.253  1.0
  S  S24  1  0.092  0.250  0.289  1.0
  S  S25  1  0.908  0.750  0.711  1.0
  S  S26  1  0.408  0.750  0.789  1.0
  S  S27  1  0.592  0.250  0.211  1.0
[/CIF]
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The material described by MgTb2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with two equivalent Tb(1)S6 octahedra, corners with four equivalent Tb(2)S6 octahedra,  an edgeedge with one Tb(2)S6 octahedra, and edges with two equivalent Tb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-66°. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form TbS6 octahedra that share corners with four equivalent Tb(2)S6 octahedra, corners with two equivalent Mg(1)S4 tetrahedra, edges with two equivalent Tb(1)S6 octahedra, edges with two equivalent Tb(2)S6 octahedra, and edges with two equivalent Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the second Tb site, Tb(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form TbS6 octahedra that share corners with four equivalent Tb(1)S6 octahedra, corners with four equivalent Tb(2)S6 octahedra, corners with four equivalent Mg(1)S4 tetrahedra, edges with two equivalent Tb(1)S6 octahedra, and  an edgeedge with one Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Tb(1), and two equivalent Tb(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Tb(2), and two equivalent Tb(1) atoms. In the third S site, S(3) is bonded to one Mg(1), one Tb(2), and two equivalent Tb(1) atoms to form distorted corner-sharing STb3Mg trigonal pyramids. is represented by the CIF card [CIF]
data_Tb2MgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.593
_cell_length_b   7.947
_cell_length_c   6.549
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   707.460
_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
  Tb  Tb0  1  0.000  0.000  0.500  1.0
  Tb  Tb1  1  0.500  0.000  0.000  1.0
  Tb  Tb2  1  0.500  0.500  0.000  1.0
  Tb  Tb3  1  0.000  0.500  0.500  1.0
  Tb  Tb4  1  0.232  0.750  0.999  1.0
  Tb  Tb5  1  0.768  0.250  0.001  1.0
  Tb  Tb6  1  0.268  0.250  0.499  1.0
  Tb  Tb7  1  0.732  0.750  0.501  1.0
  Mg  Mg8  1  0.093  0.250  0.922  1.0
  Mg  Mg9  1  0.907  0.750  0.078  1.0
  Mg  Mg10  1  0.407  0.750  0.422  1.0
  Mg  Mg11  1  0.593  0.250  0.578  1.0
  S  S12  1  0.169  0.010  0.742  1.0
  S  S13  1  0.831  0.990  0.258  1.0
  S  S14  1  0.331  0.990  0.242  1.0
  S  S15  1  0.669  0.010  0.758  1.0
  S  S16  1  0.669  0.490  0.758  1.0
  S  S17  1  0.331  0.510  0.242  1.0
  S  S18  1  0.831  0.510  0.258  1.0
  S  S19  1  0.169  0.490  0.742  1.0
  S  S20  1  0.070  0.750  0.247  1.0
  S  S21  1  0.930  0.250  0.753  1.0
  S  S22  1  0.430  0.250  0.747  1.0
  S  S23  1  0.570  0.750  0.253  1.0
  S  S24  1  0.092  0.250  0.289  1.0
  S  S25  1  0.908  0.750  0.711  1.0
  S  S26  1  0.408  0.750  0.789  1.0
  S  S27  1  0.592  0.250  0.211  1.0
[/CIF]
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