The crystal structure described by Mg(InSe2)2 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a 7-coordinate geometry to two equivalent Se(3), two equivalent Se(4), and three equivalent Se(1) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(3), two equivalent Se(4), and three equivalent Se(2) atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. In the second In site, In(2) is bonded to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Mg(1) and two equivalent In(2) atoms to form SeMg3In2 square pyramids that share corners with two equivalent Se(4)Mg2In3 square pyramids, corners with six equivalent Se(3)Mg2In3 trigonal bipyramids, edges with three equivalent Se(4)Mg2In3 square pyramids, edges with four equivalent Se(1)Mg3In2 square pyramids, and edges with two equivalent Se(3)Mg2In3 trigonal bipyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one In(2) and three equivalent In(1) atoms. In the third Se site, Se(3) is bonded to two equivalent Mg(1), one In(1), and two equivalent In(2) atoms to form distorted SeMg2In3 trigonal bipyramids that share corners with two equivalent Se(4)Mg2In3 square pyramids, corners with six equivalent Se(1)Mg3In2 square pyramids, edges with two equivalent Se(1)Mg3In2 square pyramids, edges with three equivalent Se(4)Mg2In3 square pyramids, and edges with two equivalent Se(3)Mg2In3 trigonal bipyramids. In the fourth Se site, Se(4) is bonded to two equivalent Mg(1), one In(2), and two equivalent In(1) atoms to form SeMg2In3 square pyramids that share corners with two equivalent Se(1)Mg3In2 square pyramids, corners with two equivalent Se(3)Mg2In3 trigonal bipyramids, edges with two equivalent Se(4)Mg2In3 square pyramids, edges with three equivalent Se(1)Mg3In2 square pyramids, and edges with three equivalent Se(3)Mg2In3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Mg(InSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.928
_cell_length_b   12.963
_cell_length_c   13.523
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   688.459
_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
  Mg  Mg0  1  0.750  0.123  0.431  1.0
  Mg  Mg1  1  0.250  0.877  0.569  1.0
  Mg  Mg2  1  0.250  0.377  0.931  1.0
  Mg  Mg3  1  0.750  0.623  0.069  1.0
  In  In4  1  0.250  0.109  0.087  1.0
  In  In5  1  0.750  0.891  0.913  1.0
  In  In6  1  0.750  0.391  0.587  1.0
  In  In7  1  0.250  0.609  0.413  1.0
  In  In8  1  0.250  0.147  0.700  1.0
  In  In9  1  0.750  0.853  0.300  1.0
  In  In10  1  0.750  0.353  0.200  1.0
  In  In11  1  0.250  0.647  0.800  1.0
  Se  Se12  1  0.750  0.022  0.609  1.0
  Se  Se13  1  0.250  0.978  0.391  1.0
  Se  Se14  1  0.250  0.478  0.109  1.0
  Se  Se15  1  0.750  0.522  0.891  1.0
  Se  Se16  1  0.250  0.035  0.883  1.0
  Se  Se17  1  0.750  0.965  0.117  1.0
  Se  Se18  1  0.750  0.465  0.383  1.0
  Se  Se19  1  0.250  0.535  0.617  1.0
  Se  Se20  1  0.250  0.214  0.261  1.0
  Se  Se21  1  0.750  0.786  0.739  1.0
  Se  Se22  1  0.750  0.286  0.761  1.0
  Se  Se23  1  0.250  0.714  0.239  1.0
  Se  Se24  1  0.750  0.253  0.021  1.0
  Se  Se25  1  0.250  0.747  0.979  1.0
  Se  Se26  1  0.250  0.247  0.521  1.0
  Se  Se27  1  0.750  0.753  0.479  1.0
[/CIF]
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The crystal structure described by Mg(InSe2)2 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a 7-coordinate geometry to two equivalent Se(3), two equivalent Se(4), and three equivalent Se(1) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(3), two equivalent Se(4), and three equivalent Se(2) atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. In the second In site, In(2) is bonded to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Mg(1) and two equivalent In(2) atoms to form SeMg3In2 square pyramids that share corners with two equivalent Se(4)Mg2In3 square pyramids, corners with six equivalent Se(3)Mg2In3 trigonal bipyramids, edges with three equivalent Se(4)Mg2In3 square pyramids, edges with four equivalent Se(1)Mg3In2 square pyramids, and edges with two equivalent Se(3)Mg2In3 trigonal bipyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one In(2) and three equivalent In(1) atoms. In the third Se site, Se(3) is bonded to two equivalent Mg(1), one In(1), and two equivalent In(2) atoms to form distorted SeMg2In3 trigonal bipyramids that share corners with two equivalent Se(4)Mg2In3 square pyramids, corners with six equivalent Se(1)Mg3In2 square pyramids, edges with two equivalent Se(1)Mg3In2 square pyramids, edges with three equivalent Se(4)Mg2In3 square pyramids, and edges with two equivalent Se(3)Mg2In3 trigonal bipyramids. In the fourth Se site, Se(4) is bonded to two equivalent Mg(1), one In(2), and two equivalent In(1) atoms to form SeMg2In3 square pyramids that share corners with two equivalent Se(1)Mg3In2 square pyramids, corners with two equivalent Se(3)Mg2In3 trigonal bipyramids, edges with two equivalent Se(4)Mg2In3 square pyramids, edges with three equivalent Se(1)Mg3In2 square pyramids, and edges with three equivalent Se(3)Mg2In3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Mg(InSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.928
_cell_length_b   12.963
_cell_length_c   13.523
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   688.459
_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
  Mg  Mg0  1  0.750  0.123  0.431  1.0
  Mg  Mg1  1  0.250  0.877  0.569  1.0
  Mg  Mg2  1  0.250  0.377  0.931  1.0
  Mg  Mg3  1  0.750  0.623  0.069  1.0
  In  In4  1  0.250  0.109  0.087  1.0
  In  In5  1  0.750  0.891  0.913  1.0
  In  In6  1  0.750  0.391  0.587  1.0
  In  In7  1  0.250  0.609  0.413  1.0
  In  In8  1  0.250  0.147  0.700  1.0
  In  In9  1  0.750  0.853  0.300  1.0
  In  In10  1  0.750  0.353  0.200  1.0
  In  In11  1  0.250  0.647  0.800  1.0
  Se  Se12  1  0.750  0.022  0.609  1.0
  Se  Se13  1  0.250  0.978  0.391  1.0
  Se  Se14  1  0.250  0.478  0.109  1.0
  Se  Se15  1  0.750  0.522  0.891  1.0
  Se  Se16  1  0.250  0.035  0.883  1.0
  Se  Se17  1  0.750  0.965  0.117  1.0
  Se  Se18  1  0.750  0.465  0.383  1.0
  Se  Se19  1  0.250  0.535  0.617  1.0
  Se  Se20  1  0.250  0.214  0.261  1.0
  Se  Se21  1  0.750  0.786  0.739  1.0
  Se  Se22  1  0.750  0.286  0.761  1.0
  Se  Se23  1  0.250  0.714  0.239  1.0
  Se  Se24  1  0.750  0.253  0.021  1.0
  Se  Se25  1  0.250  0.747  0.979  1.0
  Se  Se26  1  0.250  0.247  0.521  1.0
  Se  Se27  1  0.750  0.753  0.479  1.0
[/CIF]
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