The compound described by KTl4(CoSe)10 crystallizes in the tetragonal I4/mmm space group. K(1) is bonded in a body-centered cubic geometry to eight equivalent Se(1) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent Se(1) and two equivalent Se(5) atoms to form a mixture of edge and corner-sharing CoSe4 tetrahedra. In the second Co site, Co(2) is bonded to four equivalent Se(2,4) atoms to form a mixture of edge and corner-sharing CoSe4 tetrahedra. In the third Co site, Co(3) is bonded to four equivalent Se(3) atoms to form a mixture of edge and corner-sharing CoSe4 tetrahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted body-centered cubic geometry to four equivalent Se(2,4) and four equivalent Se(5) atoms. In the second Tl site, Tl(2) is bonded in a distorted body-centered cubic geometry to four equivalent Se(2,4) and four equivalent Se(3) atoms. There are four inequivalent Se sites. In the first Se site, Se(3) is bonded in a 4-coordinate geometry to four equivalent Co(3) and four equivalent Tl(2) atoms. In the second Se site, Se(5) is bonded in a 4-coordinate geometry to four equivalent Co(1) and four equivalent Tl(1) atoms. In the third Se site, Se(1) is bonded in a 8-coordinate geometry to four equivalent K(1) and four equivalent Co(1) atoms. In the fourth Se site, Se(2,4) is bonded in a 4-coordinate geometry to four equivalent Co(2) and four equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_KTl4(CoSe)10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.864
_cell_length_b   3.864
_cell_length_c   33.579
_cell_angle_alpha   86.702
_cell_angle_beta   86.702
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   499.659
_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  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.400  0.400  0.200  1.0
  Tl  Tl2  1  0.800  0.800  0.400  1.0
  Tl  Tl3  1  0.200  0.200  0.600  1.0
  Tl  Tl4  1  0.600  0.600  0.800  1.0
  Co  Co5  1  0.950  0.450  0.100  1.0
  Co  Co6  1  0.350  0.850  0.300  1.0
  Co  Co7  1  0.750  0.250  0.500  1.0
  Co  Co8  1  0.150  0.650  0.700  1.0
  Co  Co9  1  0.550  0.050  0.900  1.0
  Co  Co10  1  0.450  0.950  0.100  1.0
  Co  Co11  1  0.850  0.350  0.300  1.0
  Co  Co12  1  0.250  0.750  0.500  1.0
  Co  Co13  1  0.650  0.150  0.700  1.0
  Co  Co14  1  0.050  0.550  0.900  1.0
  Se  Se15  1  0.470  0.470  0.060  1.0
  Se  Se16  1  0.870  0.870  0.261  1.0
  Se  Se17  1  0.270  0.270  0.461  1.0
  Se  Se18  1  0.670  0.670  0.661  1.0
  Se  Se19  1  0.070  0.070  0.861  1.0
  Se  Se20  1  0.930  0.930  0.139  1.0
  Se  Se21  1  0.330  0.330  0.339  1.0
  Se  Se22  1  0.730  0.730  0.539  1.0
  Se  Se23  1  0.130  0.130  0.739  1.0
  Se  Se24  1  0.530  0.530  0.940  1.0
[/CIF]
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The compound described by KTl4(CoSe)10 crystallizes in the tetragonal I4/mmm space group. K(1) is bonded in a body-centered cubic geometry to eight equivalent Se(1) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent Se(1) and two equivalent Se(5) atoms to form a mixture of edge and corner-sharing CoSe4 tetrahedra. In the second Co site, Co(2) is bonded to four equivalent Se(2,4) atoms to form a mixture of edge and corner-sharing CoSe4 tetrahedra. In the third Co site, Co(3) is bonded to four equivalent Se(3) atoms to form a mixture of edge and corner-sharing CoSe4 tetrahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted body-centered cubic geometry to four equivalent Se(2,4) and four equivalent Se(5) atoms. In the second Tl site, Tl(2) is bonded in a distorted body-centered cubic geometry to four equivalent Se(2,4) and four equivalent Se(3) atoms. There are four inequivalent Se sites. In the first Se site, Se(3) is bonded in a 4-coordinate geometry to four equivalent Co(3) and four equivalent Tl(2) atoms. In the second Se site, Se(5) is bonded in a 4-coordinate geometry to four equivalent Co(1) and four equivalent Tl(1) atoms. In the third Se site, Se(1) is bonded in a 8-coordinate geometry to four equivalent K(1) and four equivalent Co(1) atoms. In the fourth Se site, Se(2,4) is bonded in a 4-coordinate geometry to four equivalent Co(2) and four equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_KTl4(CoSe)10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.864
_cell_length_b   3.864
_cell_length_c   33.579
_cell_angle_alpha   86.702
_cell_angle_beta   86.702
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   499.659
_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  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.400  0.400  0.200  1.0
  Tl  Tl2  1  0.800  0.800  0.400  1.0
  Tl  Tl3  1  0.200  0.200  0.600  1.0
  Tl  Tl4  1  0.600  0.600  0.800  1.0
  Co  Co5  1  0.950  0.450  0.100  1.0
  Co  Co6  1  0.350  0.850  0.300  1.0
  Co  Co7  1  0.750  0.250  0.500  1.0
  Co  Co8  1  0.150  0.650  0.700  1.0
  Co  Co9  1  0.550  0.050  0.900  1.0
  Co  Co10  1  0.450  0.950  0.100  1.0
  Co  Co11  1  0.850  0.350  0.300  1.0
  Co  Co12  1  0.250  0.750  0.500  1.0
  Co  Co13  1  0.650  0.150  0.700  1.0
  Co  Co14  1  0.050  0.550  0.900  1.0
  Se  Se15  1  0.470  0.470  0.060  1.0
  Se  Se16  1  0.870  0.870  0.261  1.0
  Se  Se17  1  0.270  0.270  0.461  1.0
  Se  Se18  1  0.670  0.670  0.661  1.0
  Se  Se19  1  0.070  0.070  0.861  1.0
  Se  Se20  1  0.930  0.930  0.139  1.0
  Se  Se21  1  0.330  0.330  0.339  1.0
  Se  Se22  1  0.730  0.730  0.539  1.0
  Se  Se23  1  0.130  0.130  0.739  1.0
  Se  Se24  1  0.530  0.530  0.940  1.0
[/CIF]
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