The compound described by CuIn2Se3I crystallizes in the monoclinic Cm space group. Cu(1) is bonded to one Se(2), two equivalent Se(3), and one I(1) atom to form CuSe3I tetrahedra that share corners with two equivalent Cu(1)Se3I tetrahedra, corners with three equivalent In(1)Se3I tetrahedra, and corners with four equivalent In(2)Se4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(3), two equivalent Se(1), and one I(1) atom to form InSe3I tetrahedra that share corners with two equivalent In(1)Se3I tetrahedra, corners with three equivalent Cu(1)Se3I tetrahedra, and corners with three equivalent In(2)Se4 tetrahedra. In the second In site, In(2) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form InSe4 tetrahedra that share corners with two equivalent In(2)Se4 tetrahedra, corners with three equivalent In(1)Se3I tetrahedra, and corners with four equivalent Cu(1)Se3I tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one In(2) and two equivalent In(1) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent In(2) atoms. In the third Se site, Se(3) is bonded to two equivalent Cu(1), one In(1), and one In(2) atom to form corner-sharing SeIn2Cu2 tetrahedra. I(1) is bonded in a water-like geometry to one Cu(1) and one In(1) atom. is represented by the CIF file [CIF]
data_In2CuSe3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.188
_cell_length_b   7.316
_cell_length_c   7.414
_cell_angle_alpha   99.641
_cell_angle_beta   106.407
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.570
_cell_formula_units_Z   1
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  0.433  0.812  0.865  1.0
  In  In1  1  0.190  0.063  0.380  1.0
  Cu  Cu2  1  0.694  0.562  0.387  1.0
  Se  Se3  1  0.997  0.020  0.994  1.0
  Se  Se4  1  0.751  0.266  0.501  1.0
  Se  Se5  1  0.244  0.729  0.488  1.0
  I  I6  1  0.505  0.485  0.009  1.0
[/CIF]
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The compound described by CuIn2Se3I crystallizes in the monoclinic Cm space group. Cu(1) is bonded to one Se(2), two equivalent Se(3), and one I(1) atom to form CuSe3I tetrahedra that share corners with two equivalent Cu(1)Se3I tetrahedra, corners with three equivalent In(1)Se3I tetrahedra, and corners with four equivalent In(2)Se4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(3), two equivalent Se(1), and one I(1) atom to form InSe3I tetrahedra that share corners with two equivalent In(1)Se3I tetrahedra, corners with three equivalent Cu(1)Se3I tetrahedra, and corners with three equivalent In(2)Se4 tetrahedra. In the second In site, In(2) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form InSe4 tetrahedra that share corners with two equivalent In(2)Se4 tetrahedra, corners with three equivalent In(1)Se3I tetrahedra, and corners with four equivalent Cu(1)Se3I tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one In(2) and two equivalent In(1) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent In(2) atoms. In the third Se site, Se(3) is bonded to two equivalent Cu(1), one In(1), and one In(2) atom to form corner-sharing SeIn2Cu2 tetrahedra. I(1) is bonded in a water-like geometry to one Cu(1) and one In(1) atom. is represented by the CIF file [CIF]
data_In2CuSe3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.188
_cell_length_b   7.316
_cell_length_c   7.414
_cell_angle_alpha   99.641
_cell_angle_beta   106.407
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.570
_cell_formula_units_Z   1
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  0.433  0.812  0.865  1.0
  In  In1  1  0.190  0.063  0.380  1.0
  Cu  Cu2  1  0.694  0.562  0.387  1.0
  Se  Se3  1  0.997  0.020  0.994  1.0
  Se  Se4  1  0.751  0.266  0.501  1.0
  Se  Se5  1  0.244  0.729  0.488  1.0
  I  I6  1  0.505  0.485  0.009  1.0
[/CIF]
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