The compound described by K2In12Se19 crystallizes in the trigonal R-3 space group. K(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with two equivalent In(1)Se4 tetrahedra and corners with four equivalent In(2)Se5 trigonal bipyramids. In the second In site, In(2) is bonded to one Se(4), two equivalent Se(2), and two equivalent Se(3) atoms to form InSe5 trigonal bipyramids that share corners with four equivalent In(1)Se4 tetrahedra, corners with three equivalent In(2)Se5 trigonal bipyramids, and edges with three equivalent In(2)Se5 trigonal bipyramids. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one K(1) and two equivalent In(1) atoms. In the second Se site, Se(2) is bonded to one K(1), one In(1), and two equivalent In(2) atoms to form distorted SeKIn3 tetrahedra that share corners with two equivalent Se(4)In6 octahedra, corners with two equivalent Se(2)KIn3 tetrahedra, and  an edgeedge with one Se(2)KIn3 tetrahedra. The corner-sharing octahedral tilt angles range from 3-82°. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one In(1) and two equivalent In(2) atoms. In the fourth Se site, Se(4) is bonded to six equivalent In(2) atoms to form distorted corner-sharing SeIn6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2In12Se19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.117
_cell_length_b   10.117
_cell_length_c   10.117
_cell_angle_alpha   88.015
_cell_angle_beta   88.015
_cell_angle_gamma   88.015
_symmetry_Int_Tables_number   1
_cell_volume   1033.770
_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
  K  K0  1  0.165  0.165  0.165  1.0
  K  K1  1  0.835  0.835  0.835  1.0
  In  In2  1  0.701  0.124  0.223  1.0
  In  In3  1  0.521  0.186  0.573  1.0
  In  In4  1  0.124  0.223  0.701  1.0
  In  In5  1  0.777  0.299  0.876  1.0
  In  In6  1  0.814  0.427  0.479  1.0
  In  In7  1  0.427  0.479  0.814  1.0
  In  In8  1  0.573  0.521  0.186  1.0
  In  In9  1  0.186  0.573  0.521  1.0
  In  In10  1  0.223  0.701  0.124  1.0
  In  In11  1  0.876  0.777  0.299  1.0
  In  In12  1  0.479  0.814  0.427  1.0
  In  In13  1  0.299  0.876  0.777  1.0
  Se  Se14  1  0.905  0.024  0.340  1.0
  Se  Se15  1  0.463  0.103  0.342  1.0
  Se  Se16  1  0.660  0.095  0.976  1.0
  Se  Se17  1  0.773  0.212  0.625  1.0
  Se  Se18  1  0.375  0.227  0.788  1.0
  Se  Se19  1  0.103  0.342  0.463  1.0
  Se  Se20  1  0.024  0.340  0.905  1.0
  Se  Se21  1  0.788  0.375  0.227  1.0
  Se  Se22  1  0.342  0.463  0.103  1.0
  Se  Se23  1  0.500  0.500  0.500  1.0
  Se  Se24  1  0.658  0.537  0.897  1.0
  Se  Se25  1  0.212  0.625  0.773  1.0
  Se  Se26  1  0.976  0.660  0.095  1.0
  Se  Se27  1  0.897  0.658  0.537  1.0
  Se  Se28  1  0.625  0.773  0.212  1.0
  Se  Se29  1  0.227  0.788  0.375  1.0
  Se  Se30  1  0.340  0.905  0.024  1.0
  Se  Se31  1  0.537  0.897  0.658  1.0
  Se  Se32  1  0.095  0.976  0.660  1.0
[/CIF]
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The compound described by K2In12Se19 crystallizes in the trigonal R-3 space group. K(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with two equivalent In(1)Se4 tetrahedra and corners with four equivalent In(2)Se5 trigonal bipyramids. In the second In site, In(2) is bonded to one Se(4), two equivalent Se(2), and two equivalent Se(3) atoms to form InSe5 trigonal bipyramids that share corners with four equivalent In(1)Se4 tetrahedra, corners with three equivalent In(2)Se5 trigonal bipyramids, and edges with three equivalent In(2)Se5 trigonal bipyramids. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one K(1) and two equivalent In(1) atoms. In the second Se site, Se(2) is bonded to one K(1), one In(1), and two equivalent In(2) atoms to form distorted SeKIn3 tetrahedra that share corners with two equivalent Se(4)In6 octahedra, corners with two equivalent Se(2)KIn3 tetrahedra, and  an edgeedge with one Se(2)KIn3 tetrahedra. The corner-sharing octahedral tilt angles range from 3-82°. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one In(1) and two equivalent In(2) atoms. In the fourth Se site, Se(4) is bonded to six equivalent In(2) atoms to form distorted corner-sharing SeIn6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2In12Se19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.117
_cell_length_b   10.117
_cell_length_c   10.117
_cell_angle_alpha   88.015
_cell_angle_beta   88.015
_cell_angle_gamma   88.015
_symmetry_Int_Tables_number   1
_cell_volume   1033.770
_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
  K  K0  1  0.165  0.165  0.165  1.0
  K  K1  1  0.835  0.835  0.835  1.0
  In  In2  1  0.701  0.124  0.223  1.0
  In  In3  1  0.521  0.186  0.573  1.0
  In  In4  1  0.124  0.223  0.701  1.0
  In  In5  1  0.777  0.299  0.876  1.0
  In  In6  1  0.814  0.427  0.479  1.0
  In  In7  1  0.427  0.479  0.814  1.0
  In  In8  1  0.573  0.521  0.186  1.0
  In  In9  1  0.186  0.573  0.521  1.0
  In  In10  1  0.223  0.701  0.124  1.0
  In  In11  1  0.876  0.777  0.299  1.0
  In  In12  1  0.479  0.814  0.427  1.0
  In  In13  1  0.299  0.876  0.777  1.0
  Se  Se14  1  0.905  0.024  0.340  1.0
  Se  Se15  1  0.463  0.103  0.342  1.0
  Se  Se16  1  0.660  0.095  0.976  1.0
  Se  Se17  1  0.773  0.212  0.625  1.0
  Se  Se18  1  0.375  0.227  0.788  1.0
  Se  Se19  1  0.103  0.342  0.463  1.0
  Se  Se20  1  0.024  0.340  0.905  1.0
  Se  Se21  1  0.788  0.375  0.227  1.0
  Se  Se22  1  0.342  0.463  0.103  1.0
  Se  Se23  1  0.500  0.500  0.500  1.0
  Se  Se24  1  0.658  0.537  0.897  1.0
  Se  Se25  1  0.212  0.625  0.773  1.0
  Se  Se26  1  0.976  0.660  0.095  1.0
  Se  Se27  1  0.897  0.658  0.537  1.0
  Se  Se28  1  0.625  0.773  0.212  1.0
  Se  Se29  1  0.227  0.788  0.375  1.0
  Se  Se30  1  0.340  0.905  0.024  1.0
  Se  Se31  1  0.537  0.897  0.658  1.0
  Se  Se32  1  0.095  0.976  0.660  1.0
[/CIF]
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