The structure described by Ba3Y3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one N(3), one N(5), and two equivalent N(1) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(5), and two equivalent N(3) atoms. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing YN4 trigonal pyramids. In the second Y site, Y(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing YN4 tetrahedra. In the third Y site, Y(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing YN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Ba(3), two equivalent Ba(2), one Y(1), one Y(2), and one Y(3) atom to form distorted edge-sharing NBa3Y3 octahedra. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ba(3), two equivalent Ba(1), one Y(2), and one Y(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Y(1) atoms. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Ba(1), one Y(3), and two equivalent Y(2) atoms. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Y(1), and one Y(3) atom. is represented by the CIF card [CIF]
data_Ba3Y3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.612
_cell_length_b   8.838
_cell_length_c   9.847
_cell_angle_alpha   108.683
_cell_angle_beta   105.544
_cell_angle_gamma   102.555
_symmetry_Int_Tables_number   1
_cell_volume   495.364
_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  0.758  0.434  0.594  1.0
  Ba  Ba1  1  0.242  0.566  0.406  1.0
  Ba  Ba2  1  0.673  0.821  0.880  1.0
  Ba  Ba3  1  0.327  0.179  0.120  1.0
  Ba  Ba4  1  0.694  0.628  0.216  1.0
  Ba  Ba5  1  0.306  0.372  0.784  1.0
  Y  Y6  1  0.887  0.306  0.970  1.0
  Y  Y7  1  0.113  0.694  0.030  1.0
  Y  Y8  1  0.716  0.968  0.585  1.0
  Y  Y9  1  0.284  0.032  0.415  1.0
  Y  Y10  1  0.131  0.868  0.710  1.0
  Y  Y11  1  0.869  0.132  0.290  1.0
  N  N12  1  0.005  0.093  0.822  1.0
  N  N13  1  0.995  0.907  0.178  1.0
  N  N14  1  0.776  0.713  0.528  1.0
  N  N15  1  0.224  0.287  0.472  1.0
  N  N16  1  0.766  0.497  0.885  1.0
  N  N17  1  0.234  0.503  0.115  1.0
  N  N18  1  0.374  0.921  0.596  1.0
  N  N19  1  0.626  0.079  0.404  1.0
  N  N20  1  0.246  0.723  0.849  1.0
  N  N21  1  0.754  0.277  0.151  1.0
[/CIF]
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The structure described by Ba3Y3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one N(3), one N(5), and two equivalent N(1) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(5), and two equivalent N(3) atoms. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing YN4 trigonal pyramids. In the second Y site, Y(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing YN4 tetrahedra. In the third Y site, Y(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing YN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Ba(3), two equivalent Ba(2), one Y(1), one Y(2), and one Y(3) atom to form distorted edge-sharing NBa3Y3 octahedra. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ba(3), two equivalent Ba(1), one Y(2), and one Y(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Y(1) atoms. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Ba(1), one Y(3), and two equivalent Y(2) atoms. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Y(1), and one Y(3) atom. is represented by the CIF card [CIF]
data_Ba3Y3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.612
_cell_length_b   8.838
_cell_length_c   9.847
_cell_angle_alpha   108.683
_cell_angle_beta   105.544
_cell_angle_gamma   102.555
_symmetry_Int_Tables_number   1
_cell_volume   495.364
_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  0.758  0.434  0.594  1.0
  Ba  Ba1  1  0.242  0.566  0.406  1.0
  Ba  Ba2  1  0.673  0.821  0.880  1.0
  Ba  Ba3  1  0.327  0.179  0.120  1.0
  Ba  Ba4  1  0.694  0.628  0.216  1.0
  Ba  Ba5  1  0.306  0.372  0.784  1.0
  Y  Y6  1  0.887  0.306  0.970  1.0
  Y  Y7  1  0.113  0.694  0.030  1.0
  Y  Y8  1  0.716  0.968  0.585  1.0
  Y  Y9  1  0.284  0.032  0.415  1.0
  Y  Y10  1  0.131  0.868  0.710  1.0
  Y  Y11  1  0.869  0.132  0.290  1.0
  N  N12  1  0.005  0.093  0.822  1.0
  N  N13  1  0.995  0.907  0.178  1.0
  N  N14  1  0.776  0.713  0.528  1.0
  N  N15  1  0.224  0.287  0.472  1.0
  N  N16  1  0.766  0.497  0.885  1.0
  N  N17  1  0.234  0.503  0.115  1.0
  N  N18  1  0.374  0.921  0.596  1.0
  N  N19  1  0.626  0.079  0.404  1.0
  N  N20  1  0.246  0.723  0.849  1.0
  N  N21  1  0.754  0.277  0.151  1.0
[/CIF]
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