The crystal structure described by Ba3Sc3N5 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 7-coordinate geometry to one N(2), one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing ScN4 tetrahedra. In the second Sc site, Sc(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing ScN4 tetrahedra. In the third Sc site, Sc(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing ScN4 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 Sc(1), one Sc(2), and one Sc(3) atom to form distorted edge-sharing NBa3Sc3 octahedra. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Sc(2), and one Sc(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 Sc(1) atoms. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sc(3), and two equivalent Sc(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Sc(1), and one Sc(3) atom. is represented by the CIF file [CIF]
data_Ba3Sc3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.299
_cell_length_b   8.368
_cell_length_c   9.512
_cell_angle_alpha   110.408
_cell_angle_beta   103.469
_cell_angle_gamma   100.493
_symmetry_Int_Tables_number   1
_cell_volume   437.477
_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  0.770  0.434  0.600  1.0
  Ba  Ba1  1  0.230  0.566  0.400  1.0
  Ba  Ba2  1  0.669  0.851  0.888  1.0
  Ba  Ba3  1  0.331  0.149  0.112  1.0
  Ba  Ba4  1  0.688  0.652  0.218  1.0
  Ba  Ba5  1  0.312  0.348  0.782  1.0
  Sc  Sc6  1  0.905  0.313  0.975  1.0
  Sc  Sc7  1  0.095  0.687  0.025  1.0
  Sc  Sc8  1  0.700  0.972  0.589  1.0
  Sc  Sc9  1  0.300  0.028  0.411  1.0
  Sc  Sc10  1  0.107  0.878  0.703  1.0
  Sc  Sc11  1  0.893  0.122  0.297  1.0
  N  N12  1  0.979  0.097  0.806  1.0
  N  N13  1  0.021  0.903  0.194  1.0
  N  N14  1  0.774  0.725  0.537  1.0
  N  N15  1  0.226  0.275  0.463  1.0
  N  N16  1  0.774  0.496  0.898  1.0
  N  N17  1  0.226  0.504  0.102  1.0
  N  N18  1  0.365  0.947  0.604  1.0
  N  N19  1  0.635  0.053  0.396  1.0
  N  N20  1  0.216  0.768  0.864  1.0
  N  N21  1  0.784  0.232  0.136  1.0
[/CIF]
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The crystal structure described by Ba3Sc3N5 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 7-coordinate geometry to one N(2), one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing ScN4 tetrahedra. In the second Sc site, Sc(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing ScN4 tetrahedra. In the third Sc site, Sc(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing ScN4 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 Sc(1), one Sc(2), and one Sc(3) atom to form distorted edge-sharing NBa3Sc3 octahedra. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Sc(2), and one Sc(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 Sc(1) atoms. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sc(3), and two equivalent Sc(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Sc(1), and one Sc(3) atom. is represented by the CIF file [CIF]
data_Ba3Sc3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.299
_cell_length_b   8.368
_cell_length_c   9.512
_cell_angle_alpha   110.408
_cell_angle_beta   103.469
_cell_angle_gamma   100.493
_symmetry_Int_Tables_number   1
_cell_volume   437.477
_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  0.770  0.434  0.600  1.0
  Ba  Ba1  1  0.230  0.566  0.400  1.0
  Ba  Ba2  1  0.669  0.851  0.888  1.0
  Ba  Ba3  1  0.331  0.149  0.112  1.0
  Ba  Ba4  1  0.688  0.652  0.218  1.0
  Ba  Ba5  1  0.312  0.348  0.782  1.0
  Sc  Sc6  1  0.905  0.313  0.975  1.0
  Sc  Sc7  1  0.095  0.687  0.025  1.0
  Sc  Sc8  1  0.700  0.972  0.589  1.0
  Sc  Sc9  1  0.300  0.028  0.411  1.0
  Sc  Sc10  1  0.107  0.878  0.703  1.0
  Sc  Sc11  1  0.893  0.122  0.297  1.0
  N  N12  1  0.979  0.097  0.806  1.0
  N  N13  1  0.021  0.903  0.194  1.0
  N  N14  1  0.774  0.725  0.537  1.0
  N  N15  1  0.226  0.275  0.463  1.0
  N  N16  1  0.774  0.496  0.898  1.0
  N  N17  1  0.226  0.504  0.102  1.0
  N  N18  1  0.365  0.947  0.604  1.0
  N  N19  1  0.635  0.053  0.396  1.0
  N  N20  1  0.216  0.768  0.864  1.0
  N  N21  1  0.784  0.232  0.136  1.0
[/CIF]
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