The material described by Cs5Ga3Se7 crystallizes in the monoclinic C2/m space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to one Se(3), two equivalent Se(1), two equivalent Se(2), and two equivalent Se(5) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(4), and two equivalent Se(5) atoms. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to two equivalent Se(1), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(5) atoms. In the fourth Cs site, Cs(4) is bonded in a 5-coordinate geometry to one Se(4) and four equivalent Se(5) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Se(2), one Se(4), and two equivalent Se(1) atoms to form edge-sharing GaSe4 tetrahedra. In the second Ga site, Ga(2) is bonded to two equivalent Se(1) and two equivalent Se(3) atoms to form edge-sharing GaSe4 tetrahedra. In the third Ga site, Ga(3) is bonded to one Se(2), one Se(4), and two equivalent Se(5) atoms to form edge-sharing GaSe4 tetrahedra. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one Cs(2), one Cs(3), two equivalent Cs(1), one Ga(1), and one Ga(2) atom. In the second Se site, Se(2) is bonded in a distorted L-shaped geometry to two equivalent Cs(3), four equivalent Cs(1), one Ga(1), and one Ga(3) atom. In the third Se site, Se(3) is bonded in a 2-coordinate geometry to two equivalent Cs(1), two equivalent Cs(3), and two equivalent Ga(2) atoms. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one Cs(4), two equivalent Cs(2), one Ga(1), and one Ga(3) atom. In the fifth Se site, Se(5) is bonded to one Cs(2), one Cs(3), two equivalent Cs(1), two equivalent Cs(4), and one Ga(3) atom to form a mixture of distorted edge, face, and corner-sharing SeCs6Ga pentagonal bipyramids. is represented by the CIF card [CIF]
data_Cs5Ga3Se7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.247
_cell_length_b   11.247
_cell_length_c   9.761
_cell_angle_alpha   75.360
_cell_angle_beta   75.360
_cell_angle_gamma   70.745
_symmetry_Int_Tables_number   1
_cell_volume   1108.333
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.025  0.439  0.719  1.0
  Cs  Cs1  1  0.439  0.025  0.719  1.0
  Cs  Cs2  1  0.975  0.561  0.281  1.0
  Cs  Cs3  1  0.561  0.975  0.281  1.0
  Cs  Cs4  1  0.287  0.713  0.000  1.0
  Cs  Cs5  1  0.713  0.287  0.000  1.0
  Cs  Cs6  1  0.850  0.150  0.500  1.0
  Cs  Cs7  1  0.150  0.850  0.500  1.0
  Cs  Cs8  1  0.425  0.425  0.693  1.0
  Cs  Cs9  1  0.575  0.575  0.307  1.0
  Ga  Ga10  1  0.213  0.213  0.183  1.0
  Ga  Ga11  1  0.787  0.787  0.817  1.0
  Ga  Ga12  1  0.072  0.072  0.058  1.0
  Ga  Ga13  1  0.928  0.928  0.942  1.0
  Ga  Ga14  1  0.347  0.347  0.335  1.0
  Ga  Ga15  1  0.653  0.653  0.665  1.0
  Se  Se16  1  0.002  0.285  0.114  1.0
  Se  Se17  1  0.285  0.002  0.114  1.0
  Se  Se18  1  0.998  0.715  0.886  1.0
  Se  Se19  1  0.715  0.998  0.886  1.0
  Se  Se20  1  0.204  0.204  0.433  1.0
  Se  Se21  1  0.796  0.796  0.567  1.0
  Se  Se22  1  0.065  0.065  0.813  1.0
  Se  Se23  1  0.935  0.935  0.187  1.0
  Se  Se24  1  0.350  0.350  0.076  1.0
  Se  Se25  1  0.650  0.650  0.924  1.0
  Se  Se26  1  0.250  0.554  0.394  1.0
  Se  Se27  1  0.554  0.250  0.394  1.0
  Se  Se28  1  0.750  0.446  0.606  1.0
  Se  Se29  1  0.446  0.750  0.606  1.0
[/CIF]
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The material described by Cs5Ga3Se7 crystallizes in the monoclinic C2/m space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to one Se(3), two equivalent Se(1), two equivalent Se(2), and two equivalent Se(5) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(4), and two equivalent Se(5) atoms. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to two equivalent Se(1), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(5) atoms. In the fourth Cs site, Cs(4) is bonded in a 5-coordinate geometry to one Se(4) and four equivalent Se(5) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Se(2), one Se(4), and two equivalent Se(1) atoms to form edge-sharing GaSe4 tetrahedra. In the second Ga site, Ga(2) is bonded to two equivalent Se(1) and two equivalent Se(3) atoms to form edge-sharing GaSe4 tetrahedra. In the third Ga site, Ga(3) is bonded to one Se(2), one Se(4), and two equivalent Se(5) atoms to form edge-sharing GaSe4 tetrahedra. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one Cs(2), one Cs(3), two equivalent Cs(1), one Ga(1), and one Ga(2) atom. In the second Se site, Se(2) is bonded in a distorted L-shaped geometry to two equivalent Cs(3), four equivalent Cs(1), one Ga(1), and one Ga(3) atom. In the third Se site, Se(3) is bonded in a 2-coordinate geometry to two equivalent Cs(1), two equivalent Cs(3), and two equivalent Ga(2) atoms. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one Cs(4), two equivalent Cs(2), one Ga(1), and one Ga(3) atom. In the fifth Se site, Se(5) is bonded to one Cs(2), one Cs(3), two equivalent Cs(1), two equivalent Cs(4), and one Ga(3) atom to form a mixture of distorted edge, face, and corner-sharing SeCs6Ga pentagonal bipyramids. is represented by the CIF card [CIF]
data_Cs5Ga3Se7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.247
_cell_length_b   11.247
_cell_length_c   9.761
_cell_angle_alpha   75.360
_cell_angle_beta   75.360
_cell_angle_gamma   70.745
_symmetry_Int_Tables_number   1
_cell_volume   1108.333
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.025  0.439  0.719  1.0
  Cs  Cs1  1  0.439  0.025  0.719  1.0
  Cs  Cs2  1  0.975  0.561  0.281  1.0
  Cs  Cs3  1  0.561  0.975  0.281  1.0
  Cs  Cs4  1  0.287  0.713  0.000  1.0
  Cs  Cs5  1  0.713  0.287  0.000  1.0
  Cs  Cs6  1  0.850  0.150  0.500  1.0
  Cs  Cs7  1  0.150  0.850  0.500  1.0
  Cs  Cs8  1  0.425  0.425  0.693  1.0
  Cs  Cs9  1  0.575  0.575  0.307  1.0
  Ga  Ga10  1  0.213  0.213  0.183  1.0
  Ga  Ga11  1  0.787  0.787  0.817  1.0
  Ga  Ga12  1  0.072  0.072  0.058  1.0
  Ga  Ga13  1  0.928  0.928  0.942  1.0
  Ga  Ga14  1  0.347  0.347  0.335  1.0
  Ga  Ga15  1  0.653  0.653  0.665  1.0
  Se  Se16  1  0.002  0.285  0.114  1.0
  Se  Se17  1  0.285  0.002  0.114  1.0
  Se  Se18  1  0.998  0.715  0.886  1.0
  Se  Se19  1  0.715  0.998  0.886  1.0
  Se  Se20  1  0.204  0.204  0.433  1.0
  Se  Se21  1  0.796  0.796  0.567  1.0
  Se  Se22  1  0.065  0.065  0.813  1.0
  Se  Se23  1  0.935  0.935  0.187  1.0
  Se  Se24  1  0.350  0.350  0.076  1.0
  Se  Se25  1  0.650  0.650  0.924  1.0
  Se  Se26  1  0.250  0.554  0.394  1.0
  Se  Se27  1  0.554  0.250  0.394  1.0
  Se  Se28  1  0.750  0.446  0.606  1.0
  Se  Se29  1  0.446  0.750  0.606  1.0
[/CIF]
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