The material described by BaGa2SiSe6 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 10-coordinate geometry to one Se(1), one Se(4), two equivalent Se(2), two equivalent Se(3), two equivalent Se(5), and two equivalent Se(6) atoms. There are two 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(6) atom to form GaSe4 tetrahedra that share corners with two equivalent Ga(2)Se4 tetrahedra and corners with two equivalent Si(1)Se4 tetrahedra. In the second Ga site, Ga(2) is bonded to one Se(1), one Se(3), one Se(4), and one Se(6) atom to form GaSe4 tetrahedra that share corners with two equivalent Ga(1)Se4 tetrahedra and corners with two equivalent Si(1)Se4 tetrahedra. Si(1) is bonded to one Se(1), one Se(2), one Se(4), and one Se(5) atom to form SiSe4 tetrahedra that share corners with two equivalent Ga(1)Se4 tetrahedra and corners with two equivalent Ga(2)Se4 tetrahedra. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted water-like geometry to one Ba(1), one Ga(2), and one Si(1) atom. In the second Se site, Se(2) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Si(1) atom. In the third Se site, Se(3) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Ga(2) atom. In the fourth Se site, Se(4) is bonded in a distorted water-like geometry to one Ba(1), one Ga(2), and one Si(1) atom. In the fifth Se site, Se(5) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Si(1) atom. In the sixth Se site, Se(6) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Ga(2) atom. is represented by the CIF card [CIF]
data_BaGa2SiSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.531
_cell_length_b   6.655
_cell_length_c   6.742
_cell_angle_alpha   99.866
_cell_angle_beta   102.605
_cell_angle_gamma   98.494
_symmetry_Int_Tables_number   1
_cell_volume   276.506
_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
  Ba  Ba0  1  0.979  0.975  0.969  1.0
  Ga  Ga1  1  0.531  0.376  0.798  1.0
  Ga  Ga2  1  0.799  0.522  0.388  1.0
  Si  Si3  1  0.379  0.804  0.528  1.0
  Se  Se4  1  0.700  0.866  0.440  1.0
  Se  Se5  1  0.427  0.719  0.849  1.0
  Se  Se6  1  0.880  0.441  0.730  1.0
  Se  Se7  1  0.125  0.582  0.257  1.0
  Se  Se8  1  0.240  0.104  0.559  1.0
  Se  Se9  1  0.571  0.244  0.115  1.0
[/CIF]
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The material described by BaGa2SiSe6 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 10-coordinate geometry to one Se(1), one Se(4), two equivalent Se(2), two equivalent Se(3), two equivalent Se(5), and two equivalent Se(6) atoms. There are two 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(6) atom to form GaSe4 tetrahedra that share corners with two equivalent Ga(2)Se4 tetrahedra and corners with two equivalent Si(1)Se4 tetrahedra. In the second Ga site, Ga(2) is bonded to one Se(1), one Se(3), one Se(4), and one Se(6) atom to form GaSe4 tetrahedra that share corners with two equivalent Ga(1)Se4 tetrahedra and corners with two equivalent Si(1)Se4 tetrahedra. Si(1) is bonded to one Se(1), one Se(2), one Se(4), and one Se(5) atom to form SiSe4 tetrahedra that share corners with two equivalent Ga(1)Se4 tetrahedra and corners with two equivalent Ga(2)Se4 tetrahedra. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted water-like geometry to one Ba(1), one Ga(2), and one Si(1) atom. In the second Se site, Se(2) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Si(1) atom. In the third Se site, Se(3) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Ga(2) atom. In the fourth Se site, Se(4) is bonded in a distorted water-like geometry to one Ba(1), one Ga(2), and one Si(1) atom. In the fifth Se site, Se(5) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Si(1) atom. In the sixth Se site, Se(6) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Ga(2) atom. is represented by the CIF card [CIF]
data_BaGa2SiSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.531
_cell_length_b   6.655
_cell_length_c   6.742
_cell_angle_alpha   99.866
_cell_angle_beta   102.605
_cell_angle_gamma   98.494
_symmetry_Int_Tables_number   1
_cell_volume   276.506
_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
  Ba  Ba0  1  0.979  0.975  0.969  1.0
  Ga  Ga1  1  0.531  0.376  0.798  1.0
  Ga  Ga2  1  0.799  0.522  0.388  1.0
  Si  Si3  1  0.379  0.804  0.528  1.0
  Se  Se4  1  0.700  0.866  0.440  1.0
  Se  Se5  1  0.427  0.719  0.849  1.0
  Se  Se6  1  0.880  0.441  0.730  1.0
  Se  Se7  1  0.125  0.582  0.257  1.0
  Se  Se8  1  0.240  0.104  0.559  1.0
  Se  Se9  1  0.571  0.244  0.115  1.0
[/CIF]
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