The crystal structure described by TlGaSe2 crystallizes in the monoclinic Cc space group. The structure consists of eight 7440-28-0 atoms inside a Tl(GaSe2)2 framework. In the Tl(GaSe2)2 framework, there are two inequivalent Tl sites. In the first Tl site, Tl(2) is bonded in a 2-coordinate geometry to one Se(1) and one Se(7) atom. In the second Tl site, Tl(4) is bonded in a 6-coordinate geometry to one Se(2), one Se(3), one Se(4), one Se(5), one Se(6), and one Se(8) atom. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Se(2), one Se(3), one Se(5), and one Se(8) atom to form corner-sharing GaSe4 tetrahedra. In the second Ga site, Ga(2) is bonded to one Se(2), one Se(3), one Se(4), and one Se(6) atom to form corner-sharing GaSe4 tetrahedra. In the third Ga site, Ga(3) is bonded to one Se(1), one Se(5), one Se(6), and one Se(7) atom to form corner-sharing GaSe4 tetrahedra. In the fourth Ga site, Ga(4) is bonded to one Se(1), one Se(4), one Se(7), and one Se(8) atom to form corner-sharing GaSe4 tetrahedra. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted water-like geometry to one Tl(2), one Ga(3), and one Ga(4) atom. In the second Se site, Se(2) is bonded in a water-like geometry to one Tl(4), one Ga(1), and one Ga(2) atom. In the third Se site, Se(3) is bonded in a water-like geometry to one Tl(4), one Ga(1), and one Ga(2) atom. In the fourth Se site, Se(4) is bonded in a water-like geometry to one Tl(4), one Ga(2), and one Ga(4) atom. In the fifth Se site, Se(5) is bonded in a water-like geometry to one Tl(4), one Ga(1), and one Ga(3) atom. In the sixth Se site, Se(6) is bonded in a water-like geometry to one Tl(4), one Ga(2), and one Ga(3) atom. In the seventh Se site, Se(7) is bonded in a distorted water-like geometry to one Tl(2), one Ga(3), and one Ga(4) atom. In the eighth Se site, Se(8) is bonded in a water-like geometry to one Tl(4), one Ga(1), and one Ga(4) atom. is represented by the CIF file [CIF]
data_TlGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.754
_cell_length_b   7.754
_cell_length_c   15.898
_cell_angle_alpha   82.878
_cell_angle_beta   82.878
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   940.990
_cell_formula_units_Z   8
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
  Tl  Tl0  1  0.305  0.179  0.761  1.0
  Tl  Tl1  1  0.676  0.296  0.271  1.0
  Tl  Tl2  1  0.749  0.869  0.994  1.0
  Tl  Tl3  1  0.372  0.747  0.487  1.0
  Tl  Tl4  1  0.179  0.305  0.261  1.0
  Tl  Tl5  1  0.296  0.676  0.771  1.0
  Tl  Tl6  1  0.747  0.372  0.987  1.0
  Tl  Tl7  1  0.869  0.749  0.494  1.0
  Ga  Ga8  1  0.444  0.817  0.214  1.0
  Ga  Ga9  1  0.817  0.944  0.714  1.0
  Ga  Ga10  1  0.617  0.237  0.539  1.0
  Ga  Ga11  1  0.108  0.237  0.538  1.0
  Ga  Ga12  1  0.237  0.108  0.038  1.0
  Ga  Ga13  1  0.237  0.617  0.039  1.0
  Ga  Ga14  1  0.817  0.444  0.714  1.0
  Ga  Ga15  1  0.944  0.817  0.214  1.0
  Se  Se16  1  0.260  0.886  0.941  1.0
  Se  Se17  1  0.792  0.171  0.808  1.0
  Se  Se18  1  0.801  0.670  0.809  1.0
  Se  Se19  1  0.098  0.953  0.625  1.0
  Se  Se20  1  0.580  0.478  0.625  1.0
  Se  Se21  1  0.580  0.953  0.626  1.0
  Se  Se22  1  0.266  0.387  0.946  1.0
  Se  Se23  1  0.670  0.801  0.309  1.0
  Se  Se24  1  0.477  0.098  0.124  1.0
  Se  Se25  1  0.098  0.477  0.624  1.0
  Se  Se26  1  0.387  0.266  0.446  1.0
  Se  Se27  1  0.478  0.580  0.125  1.0
  Se  Se28  1  0.953  0.098  0.125  1.0
  Se  Se29  1  0.171  0.792  0.308  1.0
  Se  Se30  1  0.886  0.260  0.441  1.0
  Se  Se31  1  0.953  0.580  0.126  1.0
[/CIF]
.
The crystal structure described by TlGaSe2 crystallizes in the monoclinic Cc space group. The structure consists of eight 7440-28-0 atoms inside a Tl(GaSe2)2 framework. In the Tl(GaSe2)2 framework, there are two inequivalent Tl sites. In the first Tl site, Tl(2) is bonded in a 2-coordinate geometry to one Se(1) and one Se(7) atom. In the second Tl site, Tl(4) is bonded in a 6-coordinate geometry to one Se(2), one Se(3), one Se(4), one Se(5), one Se(6), and one Se(8) atom. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Se(2), one Se(3), one Se(5), and one Se(8) atom to form corner-sharing GaSe4 tetrahedra. In the second Ga site, Ga(2) is bonded to one Se(2), one Se(3), one Se(4), and one Se(6) atom to form corner-sharing GaSe4 tetrahedra. In the third Ga site, Ga(3) is bonded to one Se(1), one Se(5), one Se(6), and one Se(7) atom to form corner-sharing GaSe4 tetrahedra. In the fourth Ga site, Ga(4) is bonded to one Se(1), one Se(4), one Se(7), and one Se(8) atom to form corner-sharing GaSe4 tetrahedra. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted water-like geometry to one Tl(2), one Ga(3), and one Ga(4) atom. In the second Se site, Se(2) is bonded in a water-like geometry to one Tl(4), one Ga(1), and one Ga(2) atom. In the third Se site, Se(3) is bonded in a water-like geometry to one Tl(4), one Ga(1), and one Ga(2) atom. In the fourth Se site, Se(4) is bonded in a water-like geometry to one Tl(4), one Ga(2), and one Ga(4) atom. In the fifth Se site, Se(5) is bonded in a water-like geometry to one Tl(4), one Ga(1), and one Ga(3) atom. In the sixth Se site, Se(6) is bonded in a water-like geometry to one Tl(4), one Ga(2), and one Ga(3) atom. In the seventh Se site, Se(7) is bonded in a distorted water-like geometry to one Tl(2), one Ga(3), and one Ga(4) atom. In the eighth Se site, Se(8) is bonded in a water-like geometry to one Tl(4), one Ga(1), and one Ga(4) atom. is represented by the CIF file [CIF]
data_TlGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.754
_cell_length_b   7.754
_cell_length_c   15.898
_cell_angle_alpha   82.878
_cell_angle_beta   82.878
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   940.990
_cell_formula_units_Z   8
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
  Tl  Tl0  1  0.305  0.179  0.761  1.0
  Tl  Tl1  1  0.676  0.296  0.271  1.0
  Tl  Tl2  1  0.749  0.869  0.994  1.0
  Tl  Tl3  1  0.372  0.747  0.487  1.0
  Tl  Tl4  1  0.179  0.305  0.261  1.0
  Tl  Tl5  1  0.296  0.676  0.771  1.0
  Tl  Tl6  1  0.747  0.372  0.987  1.0
  Tl  Tl7  1  0.869  0.749  0.494  1.0
  Ga  Ga8  1  0.444  0.817  0.214  1.0
  Ga  Ga9  1  0.817  0.944  0.714  1.0
  Ga  Ga10  1  0.617  0.237  0.539  1.0
  Ga  Ga11  1  0.108  0.237  0.538  1.0
  Ga  Ga12  1  0.237  0.108  0.038  1.0
  Ga  Ga13  1  0.237  0.617  0.039  1.0
  Ga  Ga14  1  0.817  0.444  0.714  1.0
  Ga  Ga15  1  0.944  0.817  0.214  1.0
  Se  Se16  1  0.260  0.886  0.941  1.0
  Se  Se17  1  0.792  0.171  0.808  1.0
  Se  Se18  1  0.801  0.670  0.809  1.0
  Se  Se19  1  0.098  0.953  0.625  1.0
  Se  Se20  1  0.580  0.478  0.625  1.0
  Se  Se21  1  0.580  0.953  0.626  1.0
  Se  Se22  1  0.266  0.387  0.946  1.0
  Se  Se23  1  0.670  0.801  0.309  1.0
  Se  Se24  1  0.477  0.098  0.124  1.0
  Se  Se25  1  0.098  0.477  0.624  1.0
  Se  Se26  1  0.387  0.266  0.446  1.0
  Se  Se27  1  0.478  0.580  0.125  1.0
  Se  Se28  1  0.953  0.098  0.125  1.0
  Se  Se29  1  0.171  0.792  0.308  1.0
  Se  Se30  1  0.886  0.260  0.441  1.0
  Se  Se31  1  0.953  0.580  0.126  1.0
[/CIF]
.