The material structure described by ZnIn3AsSe4 crystallizes in the triclinic P1 space group. Zn(1) is bonded to one As(1), one Se(1), one Se(2), and one Se(3) atom to form ZnAsSe3 tetrahedra that share corners with three equivalent In(1)AsSe3 tetrahedra, corners with three equivalent In(2)AsSe3 tetrahedra, and corners with three equivalent In(3)AsSe3 tetrahedra. There are three inequivalent In sites. In the first In site, In(1) is bonded to one As(1), one Se(2), one Se(3), and one Se(4) atom to form InAsSe3 tetrahedra that share corners with three equivalent Zn(1)AsSe3 tetrahedra, corners with three equivalent In(2)AsSe3 tetrahedra, and corners with three equivalent In(3)AsSe3 tetrahedra. In the second In site, In(2) is bonded to one As(1), one Se(1), one Se(3), and one Se(4) atom to form InAsSe3 tetrahedra that share corners with three equivalent Zn(1)AsSe3 tetrahedra, corners with three equivalent In(1)AsSe3 tetrahedra, and corners with three equivalent In(3)AsSe3 tetrahedra. In the third In site, In(3) is bonded to one As(1), one Se(1), one Se(2), and one Se(4) atom to form InAsSe3 tetrahedra that share corners with three equivalent Zn(1)AsSe3 tetrahedra, corners with three equivalent In(1)AsSe3 tetrahedra, and corners with three equivalent In(2)AsSe3 tetrahedra. As(1) is bonded in a tetrahedral geometry to one Zn(1), one In(1), one In(2), and one In(3) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Zn(1), one In(2), and one In(3) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Zn(1), one In(1), and one In(3) atom. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one Zn(1), one In(1), and one In(2) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one In(1), one In(2), and one In(3) atom. is represented by the CIF file [CIF]
data_ZnIn3AsSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.976
_cell_length_b   7.275
_cell_length_c   7.319
_cell_angle_alpha   80.086
_cell_angle_beta   66.015
_cell_angle_gamma   65.820
_symmetry_Int_Tables_number   1
_cell_volume   265.183
_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
  Zn  Zn0  1  0.987  0.004  0.998  1.0
  In  In1  1  0.397  0.395  0.808  1.0
  In  In2  1  0.612  0.603  0.193  1.0
  In  In3  1  0.803  0.800  0.601  1.0
  As  As4  1  0.426  0.716  0.904  1.0
  Se  Se5  1  0.646  0.918  0.296  1.0
  Se  Se6  1  0.870  0.104  0.695  1.0
  Se  Se7  1  0.052  0.279  0.113  1.0
  Se  Se8  1  0.257  0.480  0.491  1.0
[/CIF]
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The material structure described by ZnIn3AsSe4 crystallizes in the triclinic P1 space group. Zn(1) is bonded to one As(1), one Se(1), one Se(2), and one Se(3) atom to form ZnAsSe3 tetrahedra that share corners with three equivalent In(1)AsSe3 tetrahedra, corners with three equivalent In(2)AsSe3 tetrahedra, and corners with three equivalent In(3)AsSe3 tetrahedra. There are three inequivalent In sites. In the first In site, In(1) is bonded to one As(1), one Se(2), one Se(3), and one Se(4) atom to form InAsSe3 tetrahedra that share corners with three equivalent Zn(1)AsSe3 tetrahedra, corners with three equivalent In(2)AsSe3 tetrahedra, and corners with three equivalent In(3)AsSe3 tetrahedra. In the second In site, In(2) is bonded to one As(1), one Se(1), one Se(3), and one Se(4) atom to form InAsSe3 tetrahedra that share corners with three equivalent Zn(1)AsSe3 tetrahedra, corners with three equivalent In(1)AsSe3 tetrahedra, and corners with three equivalent In(3)AsSe3 tetrahedra. In the third In site, In(3) is bonded to one As(1), one Se(1), one Se(2), and one Se(4) atom to form InAsSe3 tetrahedra that share corners with three equivalent Zn(1)AsSe3 tetrahedra, corners with three equivalent In(1)AsSe3 tetrahedra, and corners with three equivalent In(2)AsSe3 tetrahedra. As(1) is bonded in a tetrahedral geometry to one Zn(1), one In(1), one In(2), and one In(3) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Zn(1), one In(2), and one In(3) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Zn(1), one In(1), and one In(3) atom. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one Zn(1), one In(1), and one In(2) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one In(1), one In(2), and one In(3) atom. is represented by the CIF file [CIF]
data_ZnIn3AsSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.976
_cell_length_b   7.275
_cell_length_c   7.319
_cell_angle_alpha   80.086
_cell_angle_beta   66.015
_cell_angle_gamma   65.820
_symmetry_Int_Tables_number   1
_cell_volume   265.183
_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
  Zn  Zn0  1  0.987  0.004  0.998  1.0
  In  In1  1  0.397  0.395  0.808  1.0
  In  In2  1  0.612  0.603  0.193  1.0
  In  In3  1  0.803  0.800  0.601  1.0
  As  As4  1  0.426  0.716  0.904  1.0
  Se  Se5  1  0.646  0.918  0.296  1.0
  Se  Se6  1  0.870  0.104  0.695  1.0
  Se  Se7  1  0.052  0.279  0.113  1.0
  Se  Se8  1  0.257  0.480  0.491  1.0
[/CIF]
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