The crystal structure described by MgDy2Se4 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to two equivalent Se(4) and three equivalent Se(1) atoms to form MgSe5 square pyramids that share corners with two equivalent Dy(1)Se6 octahedra, corners with two equivalent Dy(2)Se6 octahedra,  an edgeedge with one Dy(1)Se6 octahedra, edges with three equivalent Dy(2)Se6 octahedra, and edges with four equivalent Mg(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 3-4°. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to one Se(3), two equivalent Se(4), and three equivalent Se(2) atoms to form DySe6 octahedra that share corners with three equivalent Dy(2)Se6 octahedra, corners with two equivalent Mg(1)Se5 square pyramids, edges with two equivalent Dy(2)Se6 octahedra, edges with four equivalent Dy(1)Se6 octahedra, and  an edgeedge with one Mg(1)Se5 square pyramid. The corner-sharing octahedral tilt angles range from 54-57°. In the second Dy site, Dy(2) is bonded to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms to form DySe6 octahedra that share corners with three equivalent Dy(1)Se6 octahedra, corners with two equivalent Mg(1)Se5 square pyramids, edges with two equivalent Dy(1)Se6 octahedra, edges with two equivalent Dy(2)Se6 octahedra, and edges with three equivalent Mg(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 54-57°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Mg(1) and two equivalent Dy(2) atoms to form SeDy2Mg3 square pyramids that share corners with two equivalent Se(4)Dy3Mg2 square pyramids, edges with three equivalent Se(4)Dy3Mg2 square pyramids, and edges with four equivalent Se(1)Dy2Mg3 square pyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Dy(2) and three equivalent Dy(1) atoms. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to one Dy(1) and two equivalent Dy(2) atoms. In the fourth Se site, Se(4) is bonded to two equivalent Mg(1), one Dy(2), and two equivalent Dy(1) atoms to form SeDy3Mg2 square pyramids that share corners with two equivalent Se(1)Dy2Mg3 square pyramids, edges with two equivalent Se(4)Dy3Mg2 square pyramids, and edges with three equivalent Se(1)Dy2Mg3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Dy2MgSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.018
_cell_length_b   13.158
_cell_length_c   14.097
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   745.404
_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
  Dy  Dy0  1  0.250  0.116  0.074  1.0
  Dy  Dy1  1  0.750  0.884  0.926  1.0
  Dy  Dy2  1  0.750  0.384  0.574  1.0
  Dy  Dy3  1  0.250  0.616  0.426  1.0
  Dy  Dy4  1  0.250  0.143  0.703  1.0
  Dy  Dy5  1  0.750  0.857  0.297  1.0
  Dy  Dy6  1  0.750  0.357  0.203  1.0
  Dy  Dy7  1  0.250  0.643  0.797  1.0
  Mg  Mg8  1  0.750  0.111  0.454  1.0
  Mg  Mg9  1  0.250  0.889  0.546  1.0
  Mg  Mg10  1  0.250  0.389  0.954  1.0
  Mg  Mg11  1  0.750  0.611  0.046  1.0
  Se  Se12  1  0.750  0.009  0.617  1.0
  Se  Se13  1  0.250  0.991  0.383  1.0
  Se  Se14  1  0.250  0.491  0.117  1.0
  Se  Se15  1  0.750  0.509  0.883  1.0
  Se  Se16  1  0.250  0.029  0.881  1.0
  Se  Se17  1  0.750  0.971  0.119  1.0
  Se  Se18  1  0.750  0.471  0.381  1.0
  Se  Se19  1  0.250  0.529  0.619  1.0
  Se  Se20  1  0.250  0.221  0.249  1.0
  Se  Se21  1  0.750  0.779  0.751  1.0
  Se  Se22  1  0.750  0.279  0.749  1.0
  Se  Se23  1  0.250  0.721  0.251  1.0
  Se  Se24  1  0.750  0.260  0.014  1.0
  Se  Se25  1  0.250  0.740  0.986  1.0
  Se  Se26  1  0.250  0.240  0.514  1.0
  Se  Se27  1  0.750  0.760  0.486  1.0
[/CIF]
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The crystal structure described by MgDy2Se4 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to two equivalent Se(4) and three equivalent Se(1) atoms to form MgSe5 square pyramids that share corners with two equivalent Dy(1)Se6 octahedra, corners with two equivalent Dy(2)Se6 octahedra,  an edgeedge with one Dy(1)Se6 octahedra, edges with three equivalent Dy(2)Se6 octahedra, and edges with four equivalent Mg(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 3-4°. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to one Se(3), two equivalent Se(4), and three equivalent Se(2) atoms to form DySe6 octahedra that share corners with three equivalent Dy(2)Se6 octahedra, corners with two equivalent Mg(1)Se5 square pyramids, edges with two equivalent Dy(2)Se6 octahedra, edges with four equivalent Dy(1)Se6 octahedra, and  an edgeedge with one Mg(1)Se5 square pyramid. The corner-sharing octahedral tilt angles range from 54-57°. In the second Dy site, Dy(2) is bonded to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms to form DySe6 octahedra that share corners with three equivalent Dy(1)Se6 octahedra, corners with two equivalent Mg(1)Se5 square pyramids, edges with two equivalent Dy(1)Se6 octahedra, edges with two equivalent Dy(2)Se6 octahedra, and edges with three equivalent Mg(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 54-57°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Mg(1) and two equivalent Dy(2) atoms to form SeDy2Mg3 square pyramids that share corners with two equivalent Se(4)Dy3Mg2 square pyramids, edges with three equivalent Se(4)Dy3Mg2 square pyramids, and edges with four equivalent Se(1)Dy2Mg3 square pyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Dy(2) and three equivalent Dy(1) atoms. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to one Dy(1) and two equivalent Dy(2) atoms. In the fourth Se site, Se(4) is bonded to two equivalent Mg(1), one Dy(2), and two equivalent Dy(1) atoms to form SeDy3Mg2 square pyramids that share corners with two equivalent Se(1)Dy2Mg3 square pyramids, edges with two equivalent Se(4)Dy3Mg2 square pyramids, and edges with three equivalent Se(1)Dy2Mg3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Dy2MgSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.018
_cell_length_b   13.158
_cell_length_c   14.097
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   745.404
_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
  Dy  Dy0  1  0.250  0.116  0.074  1.0
  Dy  Dy1  1  0.750  0.884  0.926  1.0
  Dy  Dy2  1  0.750  0.384  0.574  1.0
  Dy  Dy3  1  0.250  0.616  0.426  1.0
  Dy  Dy4  1  0.250  0.143  0.703  1.0
  Dy  Dy5  1  0.750  0.857  0.297  1.0
  Dy  Dy6  1  0.750  0.357  0.203  1.0
  Dy  Dy7  1  0.250  0.643  0.797  1.0
  Mg  Mg8  1  0.750  0.111  0.454  1.0
  Mg  Mg9  1  0.250  0.889  0.546  1.0
  Mg  Mg10  1  0.250  0.389  0.954  1.0
  Mg  Mg11  1  0.750  0.611  0.046  1.0
  Se  Se12  1  0.750  0.009  0.617  1.0
  Se  Se13  1  0.250  0.991  0.383  1.0
  Se  Se14  1  0.250  0.491  0.117  1.0
  Se  Se15  1  0.750  0.509  0.883  1.0
  Se  Se16  1  0.250  0.029  0.881  1.0
  Se  Se17  1  0.750  0.971  0.119  1.0
  Se  Se18  1  0.750  0.471  0.381  1.0
  Se  Se19  1  0.250  0.529  0.619  1.0
  Se  Se20  1  0.250  0.221  0.249  1.0
  Se  Se21  1  0.750  0.779  0.751  1.0
  Se  Se22  1  0.750  0.279  0.749  1.0
  Se  Se23  1  0.250  0.721  0.251  1.0
  Se  Se24  1  0.750  0.260  0.014  1.0
  Se  Se25  1  0.250  0.740  0.986  1.0
  Se  Se26  1  0.250  0.240  0.514  1.0
  Se  Se27  1  0.750  0.760  0.486  1.0
[/CIF]
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