The material described by In6Se7 crystallizes in the monoclinic P2_1 space group. There are six inequivalent In sites. In the first In site, In(1) is bonded in a 4-coordinate geometry to two equivalent Se(2) and two equivalent Se(3) atoms. In the second In site, In(2) is bonded to one Se(5), two equivalent Se(7), and three equivalent Se(3) atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third In site, In(3) is bonded to one Se(1), two equivalent Se(5), and three equivalent Se(7) atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth In site, In(4) is bonded to one Se(2), two equivalent Se(6), and three equivalent Se(4) atoms to form edge-sharing InSe6 octahedra. In the fifth In site, In(5) is bonded in a 3-coordinate geometry to one Se(6) and two equivalent Se(2) atoms. In the sixth In site, In(6) is bonded in a 3-coordinate geometry to one Se(4) and two equivalent Se(1) atoms. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one In(3) and two equivalent In(6) atoms. In the second Se site, Se(2) is bonded to one In(4), two equivalent In(1), and two equivalent In(5) atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the third Se site, Se(3) is bonded to two equivalent In(1) and three equivalent In(2) atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the fourth Se site, Se(4) is bonded in a rectangular see-saw-like geometry to one In(6) and three equivalent In(4) atoms. In the fifth Se site, Se(5) is bonded in a distorted T-shaped geometry to one In(2) and two equivalent In(3) atoms. In the sixth Se site, Se(6) is bonded in a distorted T-shaped geometry to one In(5) and two equivalent In(4) atoms. In the seventh Se site, Se(7) is bonded to two equivalent In(2) and three equivalent In(3) atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_In6Se7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.091
_cell_length_b   9.522
_cell_length_c   17.939
_cell_angle_alpha   79.208
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   686.468
_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
  In  In0  1  0.749  0.471  0.726  1.0
  In  In1  1  0.750  0.328  0.533  1.0
  In  In2  1  0.251  0.982  0.604  1.0
  In  In3  1  0.752  0.647  0.047  1.0
  In  In4  1  0.252  0.931  0.126  1.0
  In  In5  1  0.752  0.069  0.874  1.0
  In  In6  1  0.250  0.672  0.467  1.0
  In  In7  1  0.751  0.018  0.396  1.0
  In  In8  1  0.752  0.818  0.814  1.0
  In  In9  1  0.252  0.182  0.186  1.0
  In  In10  1  0.252  0.353  0.953  1.0
  In  In11  1  0.249  0.529  0.274  1.0
  Se  Se12  1  0.751  0.239  0.273  1.0
  Se  Se13  1  0.252  0.247  0.821  1.0
  Se  Se14  1  0.250  0.470  0.592  1.0
  Se  Se15  1  0.752  0.557  0.909  1.0
  Se  Se16  1  0.251  0.761  0.727  1.0
  Se  Se17  1  0.751  0.122  0.656  1.0
  Se  Se18  1  0.752  0.753  0.179  1.0
  Se  Se19  1  0.750  0.530  0.408  1.0
  Se  Se20  1  0.752  0.165  0.004  1.0
  Se  Se21  1  0.251  0.878  0.344  1.0
  Se  Se22  1  0.252  0.443  0.091  1.0
  Se  Se23  1  0.750  0.831  0.532  1.0
  Se  Se24  1  0.250  0.169  0.468  1.0
  Se  Se25  1  0.252  0.835  0.996  1.0
[/CIF]
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The material described by In6Se7 crystallizes in the monoclinic P2_1 space group. There are six inequivalent In sites. In the first In site, In(1) is bonded in a 4-coordinate geometry to two equivalent Se(2) and two equivalent Se(3) atoms. In the second In site, In(2) is bonded to one Se(5), two equivalent Se(7), and three equivalent Se(3) atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third In site, In(3) is bonded to one Se(1), two equivalent Se(5), and three equivalent Se(7) atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth In site, In(4) is bonded to one Se(2), two equivalent Se(6), and three equivalent Se(4) atoms to form edge-sharing InSe6 octahedra. In the fifth In site, In(5) is bonded in a 3-coordinate geometry to one Se(6) and two equivalent Se(2) atoms. In the sixth In site, In(6) is bonded in a 3-coordinate geometry to one Se(4) and two equivalent Se(1) atoms. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one In(3) and two equivalent In(6) atoms. In the second Se site, Se(2) is bonded to one In(4), two equivalent In(1), and two equivalent In(5) atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. In the third Se site, Se(3) is bonded to two equivalent In(1) and three equivalent In(2) atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the fourth Se site, Se(4) is bonded in a rectangular see-saw-like geometry to one In(6) and three equivalent In(4) atoms. In the fifth Se site, Se(5) is bonded in a distorted T-shaped geometry to one In(2) and two equivalent In(3) atoms. In the sixth Se site, Se(6) is bonded in a distorted T-shaped geometry to one In(5) and two equivalent In(4) atoms. In the seventh Se site, Se(7) is bonded to two equivalent In(2) and three equivalent In(3) atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_In6Se7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.091
_cell_length_b   9.522
_cell_length_c   17.939
_cell_angle_alpha   79.208
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   686.468
_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
  In  In0  1  0.749  0.471  0.726  1.0
  In  In1  1  0.750  0.328  0.533  1.0
  In  In2  1  0.251  0.982  0.604  1.0
  In  In3  1  0.752  0.647  0.047  1.0
  In  In4  1  0.252  0.931  0.126  1.0
  In  In5  1  0.752  0.069  0.874  1.0
  In  In6  1  0.250  0.672  0.467  1.0
  In  In7  1  0.751  0.018  0.396  1.0
  In  In8  1  0.752  0.818  0.814  1.0
  In  In9  1  0.252  0.182  0.186  1.0
  In  In10  1  0.252  0.353  0.953  1.0
  In  In11  1  0.249  0.529  0.274  1.0
  Se  Se12  1  0.751  0.239  0.273  1.0
  Se  Se13  1  0.252  0.247  0.821  1.0
  Se  Se14  1  0.250  0.470  0.592  1.0
  Se  Se15  1  0.752  0.557  0.909  1.0
  Se  Se16  1  0.251  0.761  0.727  1.0
  Se  Se17  1  0.751  0.122  0.656  1.0
  Se  Se18  1  0.752  0.753  0.179  1.0
  Se  Se19  1  0.750  0.530  0.408  1.0
  Se  Se20  1  0.752  0.165  0.004  1.0
  Se  Se21  1  0.251  0.878  0.344  1.0
  Se  Se22  1  0.252  0.443  0.091  1.0
  Se  Se23  1  0.750  0.831  0.532  1.0
  Se  Se24  1  0.250  0.169  0.468  1.0
  Se  Se25  1  0.252  0.835  0.996  1.0
[/CIF]
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