The material described by Mg(InSe2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. Mg(1) is bonded to four equivalent Se(1) atoms to form MgSe4 tetrahedra that share corners with twelve equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 57°. In(1) is bonded to six equivalent Se(1) atoms to form InSe6 octahedra that share corners with six equivalent Mg(1)Se4 tetrahedra and edges with six equivalent In(1)Se6 octahedra. Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent In(1) atoms. is represented by the CIF file [CIF]
data_Mg(InSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.103
_cell_length_b   8.103
_cell_length_c   8.103
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   376.146
_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  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.750  0.750  0.750  1.0
  In  In2  1  0.125  0.125  0.625  1.0
  In  In3  1  0.125  0.625  0.125  1.0
  In  In4  1  0.625  0.125  0.125  1.0
  In  In5  1  0.125  0.125  0.125  1.0
  Se  Se6  1  0.882  0.882  0.882  1.0
  Se  Se7  1  0.353  0.882  0.882  1.0
  Se  Se8  1  0.882  0.353  0.882  1.0
  Se  Se9  1  0.882  0.882  0.353  1.0
  Se  Se10  1  0.368  0.897  0.368  1.0
  Se  Se11  1  0.368  0.368  0.897  1.0
  Se  Se12  1  0.897  0.368  0.368  1.0
  Se  Se13  1  0.368  0.368  0.368  1.0
[/CIF]
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The material described by Mg(InSe2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. Mg(1) is bonded to four equivalent Se(1) atoms to form MgSe4 tetrahedra that share corners with twelve equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 57°. In(1) is bonded to six equivalent Se(1) atoms to form InSe6 octahedra that share corners with six equivalent Mg(1)Se4 tetrahedra and edges with six equivalent In(1)Se6 octahedra. Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent In(1) atoms. is represented by the CIF file [CIF]
data_Mg(InSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.103
_cell_length_b   8.103
_cell_length_c   8.103
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   376.146
_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  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.750  0.750  0.750  1.0
  In  In2  1  0.125  0.125  0.625  1.0
  In  In3  1  0.125  0.625  0.125  1.0
  In  In4  1  0.625  0.125  0.125  1.0
  In  In5  1  0.125  0.125  0.125  1.0
  Se  Se6  1  0.882  0.882  0.882  1.0
  Se  Se7  1  0.353  0.882  0.882  1.0
  Se  Se8  1  0.882  0.353  0.882  1.0
  Se  Se9  1  0.882  0.882  0.353  1.0
  Se  Se10  1  0.368  0.897  0.368  1.0
  Se  Se11  1  0.368  0.368  0.897  1.0
  Se  Se12  1  0.897  0.368  0.368  1.0
  Se  Se13  1  0.368  0.368  0.368  1.0
[/CIF]
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