The compound described by Ba4LiGa5Se12 crystallizes in the tetragonal P-42_1c space group. Li(1) is bonded to four equivalent Se(3) atoms to form distorted LiSe4 tetrahedra that share corners with four equivalent Ga(1)Se4 tetrahedra and edges with two equivalent Ga(2)Se4 tetrahedra. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and four equivalent Se(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form GaSe4 tetrahedra that share  a cornercorner with one Li(1)Se4 tetrahedra,  a cornercorner with one Ga(2)Se4 tetrahedra, and corners with two equivalent Ga(1)Se4 tetrahedra. In the second Ga site, Ga(2) is bonded to four equivalent Se(3) atoms to form GaSe4 tetrahedra that share corners with four equivalent Ga(1)Se4 tetrahedra and edges with two equivalent Li(1)Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Ba(1), one Ga(1), and one Ga(2) atom. In the second Se site, Se(1) is bonded to four equivalent Ba(1) and one Ga(1) atom to form a mixture of distorted corner and edge-sharing SeBa4Ga trigonal bipyramids. In the third Se site, Se(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ga(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4LiGa5Se12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.580
_cell_length_b   13.901
_cell_length_c   13.901
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1271.528
_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
  Ba  Ba0  1  0.952  0.521  0.803  1.0
  Ba  Ba1  1  0.548  0.021  0.697  1.0
  Ba  Ba2  1  0.952  0.479  0.197  1.0
  Ba  Ba3  1  0.548  0.979  0.303  1.0
  Ba  Ba4  1  0.048  0.803  0.479  1.0
  Ba  Ba5  1  0.452  0.697  0.979  1.0
  Ba  Ba6  1  0.048  0.197  0.521  1.0
  Ba  Ba7  1  0.452  0.303  0.021  1.0
  Li  Li8  1  0.000  0.500  0.500  1.0
  Li  Li9  1  0.500  0.000  0.000  1.0
  Ga  Ga10  1  0.552  0.746  0.641  1.0
  Ga  Ga11  1  0.948  0.246  0.859  1.0
  Ga  Ga12  1  0.552  0.254  0.359  1.0
  Ga  Ga13  1  0.948  0.754  0.141  1.0
  Ga  Ga14  1  0.448  0.641  0.254  1.0
  Ga  Ga15  1  0.052  0.859  0.754  1.0
  Ga  Ga16  1  0.448  0.359  0.746  1.0
  Ga  Ga17  1  0.052  0.141  0.246  1.0
  Ga  Ga18  1  0.500  0.500  0.500  1.0
  Ga  Ga19  1  0.000  0.000  0.000  1.0
  Se  Se20  1  0.546  0.860  0.514  1.0
  Se  Se21  1  0.954  0.360  0.986  1.0
  Se  Se22  1  0.546  0.140  0.486  1.0
  Se  Se23  1  0.954  0.640  0.014  1.0
  Se  Se24  1  0.454  0.514  0.140  1.0
  Se  Se25  1  0.046  0.986  0.640  1.0
  Se  Se26  1  0.454  0.486  0.860  1.0
  Se  Se27  1  0.046  0.014  0.360  1.0
  Se  Se28  1  0.709  0.803  0.791  1.0
  Se  Se29  1  0.791  0.303  0.709  1.0
  Se  Se30  1  0.709  0.197  0.209  1.0
  Se  Se31  1  0.791  0.697  0.291  1.0
  Se  Se32  1  0.291  0.791  0.197  1.0
  Se  Se33  1  0.209  0.709  0.697  1.0
  Se  Se34  1  0.291  0.209  0.803  1.0
  Se  Se35  1  0.209  0.291  0.303  1.0
  Se  Se36  1  0.738  0.599  0.591  1.0
  Se  Se37  1  0.762  0.099  0.909  1.0
  Se  Se38  1  0.738  0.401  0.409  1.0
  Se  Se39  1  0.762  0.901  0.091  1.0
  Se  Se40  1  0.262  0.591  0.401  1.0
  Se  Se41  1  0.238  0.909  0.901  1.0
  Se  Se42  1  0.262  0.409  0.599  1.0
  Se  Se43  1  0.238  0.091  0.099  1.0
[/CIF]
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The compound described by Ba4LiGa5Se12 crystallizes in the tetragonal P-42_1c space group. Li(1) is bonded to four equivalent Se(3) atoms to form distorted LiSe4 tetrahedra that share corners with four equivalent Ga(1)Se4 tetrahedra and edges with two equivalent Ga(2)Se4 tetrahedra. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and four equivalent Se(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form GaSe4 tetrahedra that share  a cornercorner with one Li(1)Se4 tetrahedra,  a cornercorner with one Ga(2)Se4 tetrahedra, and corners with two equivalent Ga(1)Se4 tetrahedra. In the second Ga site, Ga(2) is bonded to four equivalent Se(3) atoms to form GaSe4 tetrahedra that share corners with four equivalent Ga(1)Se4 tetrahedra and edges with two equivalent Li(1)Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Ba(1), one Ga(1), and one Ga(2) atom. In the second Se site, Se(1) is bonded to four equivalent Ba(1) and one Ga(1) atom to form a mixture of distorted corner and edge-sharing SeBa4Ga trigonal bipyramids. In the third Se site, Se(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ga(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4LiGa5Se12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.580
_cell_length_b   13.901
_cell_length_c   13.901
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1271.528
_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
  Ba  Ba0  1  0.952  0.521  0.803  1.0
  Ba  Ba1  1  0.548  0.021  0.697  1.0
  Ba  Ba2  1  0.952  0.479  0.197  1.0
  Ba  Ba3  1  0.548  0.979  0.303  1.0
  Ba  Ba4  1  0.048  0.803  0.479  1.0
  Ba  Ba5  1  0.452  0.697  0.979  1.0
  Ba  Ba6  1  0.048  0.197  0.521  1.0
  Ba  Ba7  1  0.452  0.303  0.021  1.0
  Li  Li8  1  0.000  0.500  0.500  1.0
  Li  Li9  1  0.500  0.000  0.000  1.0
  Ga  Ga10  1  0.552  0.746  0.641  1.0
  Ga  Ga11  1  0.948  0.246  0.859  1.0
  Ga  Ga12  1  0.552  0.254  0.359  1.0
  Ga  Ga13  1  0.948  0.754  0.141  1.0
  Ga  Ga14  1  0.448  0.641  0.254  1.0
  Ga  Ga15  1  0.052  0.859  0.754  1.0
  Ga  Ga16  1  0.448  0.359  0.746  1.0
  Ga  Ga17  1  0.052  0.141  0.246  1.0
  Ga  Ga18  1  0.500  0.500  0.500  1.0
  Ga  Ga19  1  0.000  0.000  0.000  1.0
  Se  Se20  1  0.546  0.860  0.514  1.0
  Se  Se21  1  0.954  0.360  0.986  1.0
  Se  Se22  1  0.546  0.140  0.486  1.0
  Se  Se23  1  0.954  0.640  0.014  1.0
  Se  Se24  1  0.454  0.514  0.140  1.0
  Se  Se25  1  0.046  0.986  0.640  1.0
  Se  Se26  1  0.454  0.486  0.860  1.0
  Se  Se27  1  0.046  0.014  0.360  1.0
  Se  Se28  1  0.709  0.803  0.791  1.0
  Se  Se29  1  0.791  0.303  0.709  1.0
  Se  Se30  1  0.709  0.197  0.209  1.0
  Se  Se31  1  0.791  0.697  0.291  1.0
  Se  Se32  1  0.291  0.791  0.197  1.0
  Se  Se33  1  0.209  0.709  0.697  1.0
  Se  Se34  1  0.291  0.209  0.803  1.0
  Se  Se35  1  0.209  0.291  0.303  1.0
  Se  Se36  1  0.738  0.599  0.591  1.0
  Se  Se37  1  0.762  0.099  0.909  1.0
  Se  Se38  1  0.738  0.401  0.409  1.0
  Se  Se39  1  0.762  0.901  0.091  1.0
  Se  Se40  1  0.262  0.591  0.401  1.0
  Se  Se41  1  0.238  0.909  0.901  1.0
  Se  Se42  1  0.262  0.409  0.599  1.0
  Se  Se43  1  0.238  0.091  0.099  1.0
[/CIF]
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