The crystal structure described by Ba3Sc2N4 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 Sc(1)N4 tetrahedra,  an edgeedge with one Sc(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. Sc(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form ScN4 tetrahedra that share corners with two equivalent Sc(1)N4 tetrahedra, corners with six equivalent Ba(1)N4 trigonal pyramids,  an edgeedge with one Sc(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 Sc(1) atoms to form a mixture of distorted corner and edge-sharing NBa3Sc2 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 Sc(1) atoms. is represented by the CIF file [CIF]
data_Ba3Sc2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.645
_cell_length_b   9.886
_cell_length_c   6.572
_cell_angle_alpha   90.000
_cell_angle_beta   92.772
_cell_angle_gamma   130.283
_symmetry_Int_Tables_number   1
_cell_volume   378.185
_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  0.228  0.948  0.080  1.0
  Ba  Ba1  1  0.772  0.720  0.420  1.0
  Ba  Ba2  1  0.772  0.052  0.920  1.0
  Ba  Ba3  1  0.228  0.280  0.580  1.0
  Ba  Ba4  1  0.000  0.585  0.750  1.0
  Ba  Ba5  1  0.000  0.415  0.250  1.0
  Sc  Sc6  1  0.546  0.161  0.575  1.0
  Sc  Sc7  1  0.454  0.616  0.925  1.0
  Sc  Sc8  1  0.454  0.839  0.425  1.0
  Sc  Sc9  1  0.546  0.384  0.075  1.0
  N  N10  1  0.240  0.896  0.500  1.0
  N  N11  1  0.760  0.656  0.000  1.0
  N  N12  1  0.760  0.104  0.500  1.0
  N  N13  1  0.240  0.344  1.000  1.0
  N  N14  1  0.616  0.245  0.892  1.0
  N  N15  1  0.384  0.628  0.608  1.0
  N  N16  1  0.384  0.755  0.108  1.0
  N  N17  1  0.616  0.372  0.392  1.0
[/CIF]
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The crystal structure described by Ba3Sc2N4 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 Sc(1)N4 tetrahedra,  an edgeedge with one Sc(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. Sc(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form ScN4 tetrahedra that share corners with two equivalent Sc(1)N4 tetrahedra, corners with six equivalent Ba(1)N4 trigonal pyramids,  an edgeedge with one Sc(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 Sc(1) atoms to form a mixture of distorted corner and edge-sharing NBa3Sc2 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 Sc(1) atoms. is represented by the CIF file [CIF]
data_Ba3Sc2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.645
_cell_length_b   9.886
_cell_length_c   6.572
_cell_angle_alpha   90.000
_cell_angle_beta   92.772
_cell_angle_gamma   130.283
_symmetry_Int_Tables_number   1
_cell_volume   378.185
_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  0.228  0.948  0.080  1.0
  Ba  Ba1  1  0.772  0.720  0.420  1.0
  Ba  Ba2  1  0.772  0.052  0.920  1.0
  Ba  Ba3  1  0.228  0.280  0.580  1.0
  Ba  Ba4  1  0.000  0.585  0.750  1.0
  Ba  Ba5  1  0.000  0.415  0.250  1.0
  Sc  Sc6  1  0.546  0.161  0.575  1.0
  Sc  Sc7  1  0.454  0.616  0.925  1.0
  Sc  Sc8  1  0.454  0.839  0.425  1.0
  Sc  Sc9  1  0.546  0.384  0.075  1.0
  N  N10  1  0.240  0.896  0.500  1.0
  N  N11  1  0.760  0.656  0.000  1.0
  N  N12  1  0.760  0.104  0.500  1.0
  N  N13  1  0.240  0.344  1.000  1.0
  N  N14  1  0.616  0.245  0.892  1.0
  N  N15  1  0.384  0.628  0.608  1.0
  N  N16  1  0.384  0.755  0.108  1.0
  N  N17  1  0.616  0.372  0.392  1.0
[/CIF]
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