The compound described by Ba3Y2N4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted BaN4 trigonal pyramids that share corners with six equivalent Y(1)N4 tetrahedra,  an edgeedge with one Y(1)N4 tetrahedra, and edges with two equivalent Ba(1)N4 trigonal pyramids. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. Y(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted YN4 tetrahedra that share corners with two equivalent Y(1)N4 tetrahedra, corners with six equivalent Ba(1)N4 trigonal pyramids,  an edgeedge with one Y(1)N4 tetrahedra, and  an edgeedge with one Ba(1)N4 trigonal pyramid. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent Y(1) atoms to form a mixture of distorted edge and corner-sharing NBa3Y2 trigonal bipyramids. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Y(1) atoms. is represented by the CIF card [CIF]
data_Ba3Y2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.875
_cell_length_b   10.587
_cell_length_c   6.973
_cell_angle_alpha   90.000
_cell_angle_beta   91.472
_cell_angle_gamma   132.235
_symmetry_Int_Tables_number   1
_cell_volume   430.200
_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  0.221  0.918  0.085  1.0
  Ba  Ba1  1  0.779  0.696  0.415  1.0
  Ba  Ba2  1  0.779  0.082  0.915  1.0
  Ba  Ba3  1  0.221  0.304  0.585  1.0
  Ba  Ba4  1  0.000  0.574  0.750  1.0
  Ba  Ba5  1  0.000  0.426  0.250  1.0
  Y  Y6  1  0.512  0.150  0.578  1.0
  Y  Y7  1  0.488  0.638  0.922  1.0
  Y  Y8  1  0.488  0.850  0.422  1.0
  Y  Y9  1  0.512  0.362  0.078  1.0
  N  N10  1  0.223  0.863  0.494  1.0
  N  N11  1  0.777  0.640  0.006  1.0
  N  N12  1  0.777  0.137  0.506  1.0
  N  N13  1  0.223  0.360  0.994  1.0
  N  N14  1  0.599  0.228  0.901  1.0
  N  N15  1  0.401  0.629  0.599  1.0
  N  N16  1  0.401  0.772  0.099  1.0
  N  N17  1  0.599  0.371  0.401  1.0
[/CIF]
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The compound described by Ba3Y2N4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted BaN4 trigonal pyramids that share corners with six equivalent Y(1)N4 tetrahedra,  an edgeedge with one Y(1)N4 tetrahedra, and edges with two equivalent Ba(1)N4 trigonal pyramids. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. Y(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted YN4 tetrahedra that share corners with two equivalent Y(1)N4 tetrahedra, corners with six equivalent Ba(1)N4 trigonal pyramids,  an edgeedge with one Y(1)N4 tetrahedra, and  an edgeedge with one Ba(1)N4 trigonal pyramid. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent Y(1) atoms to form a mixture of distorted edge and corner-sharing NBa3Y2 trigonal bipyramids. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Y(1) atoms. is represented by the CIF card [CIF]
data_Ba3Y2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.875
_cell_length_b   10.587
_cell_length_c   6.973
_cell_angle_alpha   90.000
_cell_angle_beta   91.472
_cell_angle_gamma   132.235
_symmetry_Int_Tables_number   1
_cell_volume   430.200
_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  0.221  0.918  0.085  1.0
  Ba  Ba1  1  0.779  0.696  0.415  1.0
  Ba  Ba2  1  0.779  0.082  0.915  1.0
  Ba  Ba3  1  0.221  0.304  0.585  1.0
  Ba  Ba4  1  0.000  0.574  0.750  1.0
  Ba  Ba5  1  0.000  0.426  0.250  1.0
  Y  Y6  1  0.512  0.150  0.578  1.0
  Y  Y7  1  0.488  0.638  0.922  1.0
  Y  Y8  1  0.488  0.850  0.422  1.0
  Y  Y9  1  0.512  0.362  0.078  1.0
  N  N10  1  0.223  0.863  0.494  1.0
  N  N11  1  0.777  0.640  0.006  1.0
  N  N12  1  0.777  0.137  0.506  1.0
  N  N13  1  0.223  0.360  0.994  1.0
  N  N14  1  0.599  0.228  0.901  1.0
  N  N15  1  0.401  0.629  0.599  1.0
  N  N16  1  0.401  0.772  0.099  1.0
  N  N17  1  0.599  0.371  0.401  1.0
[/CIF]
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