The compound described by MgScSe3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent Se(1) atoms to form MgSe6 octahedra that share corners with nine equivalent Sc(1)Se6 octahedra, edges with three equivalent Mg(1)Se6 octahedra, and  a faceface with one Sc(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. Sc(1) is bonded to six equivalent Se(1) atoms to form ScSe6 octahedra that share corners with nine equivalent Mg(1)Se6 octahedra, edges with three equivalent Sc(1)Se6 octahedra, and  a faceface with one Mg(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. Se(1) is bonded to two equivalent Mg(1) and two equivalent Sc(1) atoms to form a mixture of distorted edge and corner-sharing SeMg2Sc2 trigonal pyramids. is represented by the CIF card [CIF]
data_MgScSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.232
_cell_length_b   7.232
_cell_length_c   7.232
_cell_angle_alpha   56.178
_cell_angle_beta   56.178
_cell_angle_gamma   56.178
_symmetry_Int_Tables_number   1
_cell_volume   243.817
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.154  0.154  0.154  1.0
  Mg  Mg1  1  0.846  0.846  0.846  1.0
  Sc  Sc2  1  0.343  0.343  0.343  1.0
  Sc  Sc3  1  0.657  0.657  0.657  1.0
  Se  Se4  1  0.936  0.569  0.250  1.0
  Se  Se5  1  0.064  0.431  0.750  1.0
  Se  Se6  1  0.569  0.250  0.936  1.0
  Se  Se7  1  0.431  0.750  0.064  1.0
  Se  Se8  1  0.250  0.936  0.569  1.0
  Se  Se9  1  0.750  0.064  0.431  1.0
[/CIF]
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The compound described by MgScSe3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent Se(1) atoms to form MgSe6 octahedra that share corners with nine equivalent Sc(1)Se6 octahedra, edges with three equivalent Mg(1)Se6 octahedra, and  a faceface with one Sc(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. Sc(1) is bonded to six equivalent Se(1) atoms to form ScSe6 octahedra that share corners with nine equivalent Mg(1)Se6 octahedra, edges with three equivalent Sc(1)Se6 octahedra, and  a faceface with one Mg(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. Se(1) is bonded to two equivalent Mg(1) and two equivalent Sc(1) atoms to form a mixture of distorted edge and corner-sharing SeMg2Sc2 trigonal pyramids. is represented by the CIF card [CIF]
data_MgScSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.232
_cell_length_b   7.232
_cell_length_c   7.232
_cell_angle_alpha   56.178
_cell_angle_beta   56.178
_cell_angle_gamma   56.178
_symmetry_Int_Tables_number   1
_cell_volume   243.817
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.154  0.154  0.154  1.0
  Mg  Mg1  1  0.846  0.846  0.846  1.0
  Sc  Sc2  1  0.343  0.343  0.343  1.0
  Sc  Sc3  1  0.657  0.657  0.657  1.0
  Se  Se4  1  0.936  0.569  0.250  1.0
  Se  Se5  1  0.064  0.431  0.750  1.0
  Se  Se6  1  0.569  0.250  0.936  1.0
  Se  Se7  1  0.431  0.750  0.064  1.0
  Se  Se8  1  0.250  0.936  0.569  1.0
  Se  Se9  1  0.750  0.064  0.431  1.0
[/CIF]
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