The material structure described by MgNd2S4 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 Nd(1)S6 octahedra, corners with four equivalent Nd(2)S6 octahedra,  an edgeedge with one Nd(2)S6 octahedra, and edges with two equivalent Nd(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-63°. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NdS6 octahedra that share corners with four equivalent Nd(2)S6 octahedra, corners with two equivalent Mg(1)S4 tetrahedra, edges with two equivalent Nd(1)S6 octahedra, edges with two equivalent Nd(2)S6 octahedra, and edges with two equivalent Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-57°. In the second Nd site, Nd(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form NdS6 octahedra that share corners with four equivalent Nd(1)S6 octahedra, corners with four equivalent Nd(2)S6 octahedra, corners with four equivalent Mg(1)S4 tetrahedra, edges with two equivalent Nd(1)S6 octahedra, and  an edgeedge with one Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. 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 Nd(1), and two equivalent Nd(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Nd(2), and two equivalent Nd(1) atoms. In the third S site, S(3) is bonded to one Mg(1), one Nd(2), and two equivalent Nd(1) atoms to form distorted corner-sharing SNd3Mg tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2MgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.001
_cell_length_b   8.230
_cell_length_c   6.653
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   766.611
_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
  Nd  Nd0  1  0.000  0.000  0.500  1.0
  Nd  Nd1  1  0.500  0.000  0.000  1.0
  Nd  Nd2  1  0.500  0.500  0.000  1.0
  Nd  Nd3  1  0.000  0.500  0.500  1.0
  Nd  Nd4  1  0.231  0.750  0.999  1.0
  Nd  Nd5  1  0.769  0.250  0.001  1.0
  Nd  Nd6  1  0.269  0.250  0.499  1.0
  Nd  Nd7  1  0.731  0.750  0.501  1.0
  Mg  Mg8  1  0.093  0.250  0.923  1.0
  Mg  Mg9  1  0.907  0.750  0.077  1.0
  Mg  Mg10  1  0.407  0.750  0.423  1.0
  Mg  Mg11  1  0.593  0.250  0.577  1.0
  S  S12  1  0.167  0.017  0.750  1.0
  S  S13  1  0.833  0.983  0.250  1.0
  S  S14  1  0.333  0.983  0.250  1.0
  S  S15  1  0.667  0.017  0.750  1.0
  S  S16  1  0.667  0.483  0.750  1.0
  S  S17  1  0.333  0.517  0.250  1.0
  S  S18  1  0.833  0.517  0.250  1.0
  S  S19  1  0.167  0.483  0.750  1.0
  S  S20  1  0.066  0.750  0.242  1.0
  S  S21  1  0.934  0.250  0.758  1.0
  S  S22  1  0.434  0.250  0.742  1.0
  S  S23  1  0.566  0.750  0.258  1.0
  S  S24  1  0.093  0.250  0.286  1.0
  S  S25  1  0.907  0.750  0.714  1.0
  S  S26  1  0.407  0.750  0.786  1.0
  S  S27  1  0.593  0.250  0.214  1.0
[/CIF]
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The material structure described by MgNd2S4 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 Nd(1)S6 octahedra, corners with four equivalent Nd(2)S6 octahedra,  an edgeedge with one Nd(2)S6 octahedra, and edges with two equivalent Nd(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-63°. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NdS6 octahedra that share corners with four equivalent Nd(2)S6 octahedra, corners with two equivalent Mg(1)S4 tetrahedra, edges with two equivalent Nd(1)S6 octahedra, edges with two equivalent Nd(2)S6 octahedra, and edges with two equivalent Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-57°. In the second Nd site, Nd(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form NdS6 octahedra that share corners with four equivalent Nd(1)S6 octahedra, corners with four equivalent Nd(2)S6 octahedra, corners with four equivalent Mg(1)S4 tetrahedra, edges with two equivalent Nd(1)S6 octahedra, and  an edgeedge with one Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. 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 Nd(1), and two equivalent Nd(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Nd(2), and two equivalent Nd(1) atoms. In the third S site, S(3) is bonded to one Mg(1), one Nd(2), and two equivalent Nd(1) atoms to form distorted corner-sharing SNd3Mg tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2MgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.001
_cell_length_b   8.230
_cell_length_c   6.653
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   766.611
_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
  Nd  Nd0  1  0.000  0.000  0.500  1.0
  Nd  Nd1  1  0.500  0.000  0.000  1.0
  Nd  Nd2  1  0.500  0.500  0.000  1.0
  Nd  Nd3  1  0.000  0.500  0.500  1.0
  Nd  Nd4  1  0.231  0.750  0.999  1.0
  Nd  Nd5  1  0.769  0.250  0.001  1.0
  Nd  Nd6  1  0.269  0.250  0.499  1.0
  Nd  Nd7  1  0.731  0.750  0.501  1.0
  Mg  Mg8  1  0.093  0.250  0.923  1.0
  Mg  Mg9  1  0.907  0.750  0.077  1.0
  Mg  Mg10  1  0.407  0.750  0.423  1.0
  Mg  Mg11  1  0.593  0.250  0.577  1.0
  S  S12  1  0.167  0.017  0.750  1.0
  S  S13  1  0.833  0.983  0.250  1.0
  S  S14  1  0.333  0.983  0.250  1.0
  S  S15  1  0.667  0.017  0.750  1.0
  S  S16  1  0.667  0.483  0.750  1.0
  S  S17  1  0.333  0.517  0.250  1.0
  S  S18  1  0.833  0.517  0.250  1.0
  S  S19  1  0.167  0.483  0.750  1.0
  S  S20  1  0.066  0.750  0.242  1.0
  S  S21  1  0.934  0.250  0.758  1.0
  S  S22  1  0.434  0.250  0.742  1.0
  S  S23  1  0.566  0.750  0.258  1.0
  S  S24  1  0.093  0.250  0.286  1.0
  S  S25  1  0.907  0.750  0.714  1.0
  S  S26  1  0.407  0.750  0.786  1.0
  S  S27  1  0.593  0.250  0.214  1.0
[/CIF]
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