The material described by MgSm2Se4 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 Sm(1)Se6 octahedra, corners with two equivalent Sm(2)Se6 octahedra,  an edgeedge with one Sm(1)Se6 octahedra, edges with three equivalent Sm(2)Se6 octahedra, and edges with four equivalent Mg(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 4-5°. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to one Se(3), two equivalent Se(4), and three equivalent Se(2) atoms to form SmSe6 octahedra that share corners with three equivalent Sm(2)Se6 octahedra, corners with two equivalent Mg(1)Se5 square pyramids, edges with two equivalent Sm(2)Se6 octahedra, edges with four equivalent Sm(1)Se6 octahedra, and  an edgeedge with one Mg(1)Se5 square pyramid. The corner-sharing octahedral tilt angles range from 52-59°. In the second Sm site, Sm(2) is bonded to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms to form SmSe6 octahedra that share corners with three equivalent Sm(1)Se6 octahedra, corners with two equivalent Mg(1)Se5 square pyramids, edges with two equivalent Sm(1)Se6 octahedra, edges with two equivalent Sm(2)Se6 octahedra, and edges with three equivalent Mg(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 52-59°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Mg(1) and two equivalent Sm(2) atoms to form SeSm2Mg3 square pyramids that share corners with two equivalent Se(4)Sm3Mg2 square pyramids, edges with three equivalent Se(4)Sm3Mg2 square pyramids, and edges with four equivalent Se(1)Sm2Mg3 square pyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Sm(2) and three equivalent Sm(1) atoms. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to one Sm(1) and two equivalent Sm(2) atoms. In the fourth Se site, Se(4) is bonded to two equivalent Mg(1), one Sm(2), and two equivalent Sm(1) atoms to form SeSm3Mg2 square pyramids that share corners with two equivalent Se(1)Sm2Mg3 square pyramids, edges with two equivalent Se(4)Sm3Mg2 square pyramids, and edges with three equivalent Se(1)Sm2Mg3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm2MgSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.092
_cell_length_b   13.353
_cell_length_c   14.510
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   792.922
_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
  Sm  Sm0  1  0.250  0.118  0.074  1.0
  Sm  Sm1  1  0.750  0.882  0.926  1.0
  Sm  Sm2  1  0.750  0.382  0.574  1.0
  Sm  Sm3  1  0.250  0.618  0.426  1.0
  Sm  Sm4  1  0.250  0.138  0.704  1.0
  Sm  Sm5  1  0.750  0.862  0.296  1.0
  Sm  Sm6  1  0.750  0.362  0.204  1.0
  Sm  Sm7  1  0.250  0.638  0.796  1.0
  Mg  Mg8  1  0.750  0.108  0.460  1.0
  Mg  Mg9  1  0.250  0.892  0.540  1.0
  Mg  Mg10  1  0.250  0.392  0.960  1.0
  Mg  Mg11  1  0.750  0.608  0.040  1.0
  Se  Se12  1  0.750  0.003  0.616  1.0
  Se  Se13  1  0.250  0.997  0.384  1.0
  Se  Se14  1  0.250  0.497  0.116  1.0
  Se  Se15  1  0.750  0.503  0.884  1.0
  Se  Se16  1  0.250  0.029  0.883  1.0
  Se  Se17  1  0.750  0.971  0.117  1.0
  Se  Se18  1  0.750  0.471  0.383  1.0
  Se  Se19  1  0.250  0.529  0.617  1.0
  Se  Se20  1  0.250  0.224  0.246  1.0
  Se  Se21  1  0.750  0.776  0.754  1.0
  Se  Se22  1  0.750  0.276  0.746  1.0
  Se  Se23  1  0.250  0.724  0.254  1.0
  Se  Se24  1  0.750  0.265  0.014  1.0
  Se  Se25  1  0.250  0.735  0.986  1.0
  Se  Se26  1  0.250  0.235  0.514  1.0
  Se  Se27  1  0.750  0.765  0.486  1.0
[/CIF]
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The material described by MgSm2Se4 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 Sm(1)Se6 octahedra, corners with two equivalent Sm(2)Se6 octahedra,  an edgeedge with one Sm(1)Se6 octahedra, edges with three equivalent Sm(2)Se6 octahedra, and edges with four equivalent Mg(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 4-5°. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to one Se(3), two equivalent Se(4), and three equivalent Se(2) atoms to form SmSe6 octahedra that share corners with three equivalent Sm(2)Se6 octahedra, corners with two equivalent Mg(1)Se5 square pyramids, edges with two equivalent Sm(2)Se6 octahedra, edges with four equivalent Sm(1)Se6 octahedra, and  an edgeedge with one Mg(1)Se5 square pyramid. The corner-sharing octahedral tilt angles range from 52-59°. In the second Sm site, Sm(2) is bonded to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms to form SmSe6 octahedra that share corners with three equivalent Sm(1)Se6 octahedra, corners with two equivalent Mg(1)Se5 square pyramids, edges with two equivalent Sm(1)Se6 octahedra, edges with two equivalent Sm(2)Se6 octahedra, and edges with three equivalent Mg(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 52-59°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Mg(1) and two equivalent Sm(2) atoms to form SeSm2Mg3 square pyramids that share corners with two equivalent Se(4)Sm3Mg2 square pyramids, edges with three equivalent Se(4)Sm3Mg2 square pyramids, and edges with four equivalent Se(1)Sm2Mg3 square pyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Sm(2) and three equivalent Sm(1) atoms. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to one Sm(1) and two equivalent Sm(2) atoms. In the fourth Se site, Se(4) is bonded to two equivalent Mg(1), one Sm(2), and two equivalent Sm(1) atoms to form SeSm3Mg2 square pyramids that share corners with two equivalent Se(1)Sm2Mg3 square pyramids, edges with two equivalent Se(4)Sm3Mg2 square pyramids, and edges with three equivalent Se(1)Sm2Mg3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm2MgSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.092
_cell_length_b   13.353
_cell_length_c   14.510
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   792.922
_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
  Sm  Sm0  1  0.250  0.118  0.074  1.0
  Sm  Sm1  1  0.750  0.882  0.926  1.0
  Sm  Sm2  1  0.750  0.382  0.574  1.0
  Sm  Sm3  1  0.250  0.618  0.426  1.0
  Sm  Sm4  1  0.250  0.138  0.704  1.0
  Sm  Sm5  1  0.750  0.862  0.296  1.0
  Sm  Sm6  1  0.750  0.362  0.204  1.0
  Sm  Sm7  1  0.250  0.638  0.796  1.0
  Mg  Mg8  1  0.750  0.108  0.460  1.0
  Mg  Mg9  1  0.250  0.892  0.540  1.0
  Mg  Mg10  1  0.250  0.392  0.960  1.0
  Mg  Mg11  1  0.750  0.608  0.040  1.0
  Se  Se12  1  0.750  0.003  0.616  1.0
  Se  Se13  1  0.250  0.997  0.384  1.0
  Se  Se14  1  0.250  0.497  0.116  1.0
  Se  Se15  1  0.750  0.503  0.884  1.0
  Se  Se16  1  0.250  0.029  0.883  1.0
  Se  Se17  1  0.750  0.971  0.117  1.0
  Se  Se18  1  0.750  0.471  0.383  1.0
  Se  Se19  1  0.250  0.529  0.617  1.0
  Se  Se20  1  0.250  0.224  0.246  1.0
  Se  Se21  1  0.750  0.776  0.754  1.0
  Se  Se22  1  0.750  0.276  0.746  1.0
  Se  Se23  1  0.250  0.724  0.254  1.0
  Se  Se24  1  0.750  0.265  0.014  1.0
  Se  Se25  1  0.250  0.735  0.986  1.0
  Se  Se26  1  0.250  0.235  0.514  1.0
  Se  Se27  1  0.750  0.765  0.486  1.0
[/CIF]
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